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You searched for subject:(free energy simulations). Showing records 1 – 30 of 43 total matches.

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1. Zhang, Sixue. Computational studies of the self-cleavage mechanism in the glmS ribozyme.

Degree: PhD, Chemistry, 2016, University of Illinois – Urbana-Champaign

 Ribozymes are catalytically functional RNA molecules. To overcome the lack of structural and chemical diversity, ribozymes employ several interesting strategies for catalysis. The glmS ribozyme… (more)

Subjects/Keywords: glmS ribozyme; self-cleavage; free energy simulations

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APA (6th Edition):

Zhang, S. (2016). Computational studies of the self-cleavage mechanism in the glmS ribozyme. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/95279

Chicago Manual of Style (16th Edition):

Zhang, Sixue. “Computational studies of the self-cleavage mechanism in the glmS ribozyme.” 2016. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed October 20, 2020. http://hdl.handle.net/2142/95279.

MLA Handbook (7th Edition):

Zhang, Sixue. “Computational studies of the self-cleavage mechanism in the glmS ribozyme.” 2016. Web. 20 Oct 2020.

Vancouver:

Zhang S. Computational studies of the self-cleavage mechanism in the glmS ribozyme. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2016. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2142/95279.

Council of Science Editors:

Zhang S. Computational studies of the self-cleavage mechanism in the glmS ribozyme. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2016. Available from: http://hdl.handle.net/2142/95279


Leiden University

2. Milan, Felix. Frustrated nematic systems in toroidal geometries.

Degree: 2015, Leiden University

 Chiral phases of nematic structures in liquid crystals are generally produced by either chiral molecules or by doping a system of achiral LC molecules with… (more)

Subjects/Keywords: Geometric Frustration; Torus; Nematics; MC Simulations; Chirality; Frank Free Energy

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APA (6th Edition):

Milan, F. (2015). Frustrated nematic systems in toroidal geometries. (Masters Thesis). Leiden University. Retrieved from http://hdl.handle.net/1887/37106

Chicago Manual of Style (16th Edition):

Milan, Felix. “Frustrated nematic systems in toroidal geometries.” 2015. Masters Thesis, Leiden University. Accessed October 20, 2020. http://hdl.handle.net/1887/37106.

MLA Handbook (7th Edition):

Milan, Felix. “Frustrated nematic systems in toroidal geometries.” 2015. Web. 20 Oct 2020.

Vancouver:

Milan F. Frustrated nematic systems in toroidal geometries. [Internet] [Masters thesis]. Leiden University; 2015. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1887/37106.

Council of Science Editors:

Milan F. Frustrated nematic systems in toroidal geometries. [Masters Thesis]. Leiden University; 2015. Available from: http://hdl.handle.net/1887/37106


George Mason University

3. Frolov, Timofey. Interface Thermodynamics with Applications to Atomistic Simulations .

Degree: 2012, George Mason University

 Interfaces are ubiquitous in natural phenomena. While the description of interfaces in fluid systems is well developed, solid-fluid and solid-solid interfaces are not well understood.… (more)

Subjects/Keywords: Interface; Thermodynamics; Interface Free Energy; Interface Stress; No Simulations; Phase Equilibrium

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APA (6th Edition):

Frolov, T. (2012). Interface Thermodynamics with Applications to Atomistic Simulations . (Thesis). George Mason University. Retrieved from http://hdl.handle.net/1920/7499

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Frolov, Timofey. “Interface Thermodynamics with Applications to Atomistic Simulations .” 2012. Thesis, George Mason University. Accessed October 20, 2020. http://hdl.handle.net/1920/7499.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Frolov, Timofey. “Interface Thermodynamics with Applications to Atomistic Simulations .” 2012. Web. 20 Oct 2020.

Vancouver:

Frolov T. Interface Thermodynamics with Applications to Atomistic Simulations . [Internet] [Thesis]. George Mason University; 2012. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1920/7499.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Frolov T. Interface Thermodynamics with Applications to Atomistic Simulations . [Thesis]. George Mason University; 2012. Available from: http://hdl.handle.net/1920/7499

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Virginia Tech

4. Lemkul, Justin Alan. Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention.

Degree: PhD, Biochemistry, 2012, Virginia Tech

 Alzheimer's disease is the leading cause of senile dementia in the elderly, and as life expectancy increases across the globe, incidence of the disease is… (more)

Subjects/Keywords: Neurodegeneration; Thermodynamics; Protein-lipid interactions; Free energy calculations; Simulations

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APA (6th Edition):

Lemkul, J. A. (2012). Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/77318

Chicago Manual of Style (16th Edition):

Lemkul, Justin Alan. “Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention.” 2012. Doctoral Dissertation, Virginia Tech. Accessed October 20, 2020. http://hdl.handle.net/10919/77318.

MLA Handbook (7th Edition):

Lemkul, Justin Alan. “Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention.” 2012. Web. 20 Oct 2020.

Vancouver:

Lemkul JA. Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention. [Internet] [Doctoral dissertation]. Virginia Tech; 2012. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10919/77318.

Council of Science Editors:

Lemkul JA. Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention. [Doctoral Dissertation]. Virginia Tech; 2012. Available from: http://hdl.handle.net/10919/77318

5. Sharawy, Mahmoud. Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution.

Degree: 2018, University of Western Ontario

 Interactions of macromolecules with ions in solution have a long history of study because of their ubiquitous nature. These interactions are essential for the stability… (more)

Subjects/Keywords: Molecular Modelling and Simulations; Charged Droplet Instability; Free Energy Calculations; DNA Duplex and Guanine Quadruplex; Free Energy Calculations; Physical Chemistry

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APA (6th Edition):

Sharawy, M. (2018). Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution. (Thesis). University of Western Ontario. Retrieved from https://ir.lib.uwo.ca/etd/5764

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Sharawy, Mahmoud. “Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution.” 2018. Thesis, University of Western Ontario. Accessed October 20, 2020. https://ir.lib.uwo.ca/etd/5764.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Sharawy, Mahmoud. “Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution.” 2018. Web. 20 Oct 2020.

Vancouver:

Sharawy M. Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution. [Internet] [Thesis]. University of Western Ontario; 2018. [cited 2020 Oct 20]. Available from: https://ir.lib.uwo.ca/etd/5764.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Sharawy M. Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution. [Thesis]. University of Western Ontario; 2018. Available from: https://ir.lib.uwo.ca/etd/5764

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


North Carolina State University

6. Asciutto, Eliana Karina. Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns.

Degree: PhD, Physics, 2006, North Carolina State University

 All the thermodynamical properties of a given system can be obtained from the knowledge of the free energy of such system and its derivatives. Thus,… (more)

Subjects/Keywords: nanoppaterns.; Chemical reactions; Free energy; Simulations

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APA (6th Edition):

Asciutto, E. K. (2006). Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns. (Doctoral Dissertation). North Carolina State University. Retrieved from http://www.lib.ncsu.edu/resolver/1840.16/3785

Chicago Manual of Style (16th Edition):

Asciutto, Eliana Karina. “Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns.” 2006. Doctoral Dissertation, North Carolina State University. Accessed October 20, 2020. http://www.lib.ncsu.edu/resolver/1840.16/3785.

MLA Handbook (7th Edition):

Asciutto, Eliana Karina. “Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns.” 2006. Web. 20 Oct 2020.

Vancouver:

Asciutto EK. Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns. [Internet] [Doctoral dissertation]. North Carolina State University; 2006. [cited 2020 Oct 20]. Available from: http://www.lib.ncsu.edu/resolver/1840.16/3785.

Council of Science Editors:

Asciutto EK. Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns. [Doctoral Dissertation]. North Carolina State University; 2006. Available from: http://www.lib.ncsu.edu/resolver/1840.16/3785


University of Edinburgh

7. Bosisio, Stefano. New molecular simulation methods for quantitative modelling of protein-ligand interactions.

Degree: PhD, 2019, University of Edinburgh

 The main theme of this work is the design and development of new molecular simulation protocols, to achieve more accurate and reliable estimates of free(more)

Subjects/Keywords: molecular simulations; alchemical free energy; molecular dynamics; modelling; protein-ligand; partition coefficient; distribution coefficient

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APA (6th Edition):

Bosisio, S. (2019). New molecular simulation methods for quantitative modelling of protein-ligand interactions. (Doctoral Dissertation). University of Edinburgh. Retrieved from http://hdl.handle.net/1842/35649

Chicago Manual of Style (16th Edition):

Bosisio, Stefano. “New molecular simulation methods for quantitative modelling of protein-ligand interactions.” 2019. Doctoral Dissertation, University of Edinburgh. Accessed October 20, 2020. http://hdl.handle.net/1842/35649.

MLA Handbook (7th Edition):

Bosisio, Stefano. “New molecular simulation methods for quantitative modelling of protein-ligand interactions.” 2019. Web. 20 Oct 2020.

Vancouver:

Bosisio S. New molecular simulation methods for quantitative modelling of protein-ligand interactions. [Internet] [Doctoral dissertation]. University of Edinburgh; 2019. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1842/35649.

Council of Science Editors:

Bosisio S. New molecular simulation methods for quantitative modelling of protein-ligand interactions. [Doctoral Dissertation]. University of Edinburgh; 2019. Available from: http://hdl.handle.net/1842/35649


University of Guelph

8. Nategholeslam, Mostafa. A non-equilibrium work study of antimicrobial peptide-membrane interactions.

Degree: PhD, Department of Physics, 2014, University of Guelph

 As antibiotic resistance develops among strains of infectious bacteria, a global need is growing for new antimicrobial agents. We rely today mostly on antibiotics that… (more)

Subjects/Keywords: Non-equilibrium work theorems; molecular dynamics simulations; potential of mean force; free energy profile; bidirectional methods; antimicrobial peptides; peptide-membrane interactions; post-simulation analysis algorithms; all-atom simulations; biomolecular simulations

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APA (6th Edition):

Nategholeslam, M. (2014). A non-equilibrium work study of antimicrobial peptide-membrane interactions. (Doctoral Dissertation). University of Guelph. Retrieved from https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7790

Chicago Manual of Style (16th Edition):

Nategholeslam, Mostafa. “A non-equilibrium work study of antimicrobial peptide-membrane interactions.” 2014. Doctoral Dissertation, University of Guelph. Accessed October 20, 2020. https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7790.

MLA Handbook (7th Edition):

Nategholeslam, Mostafa. “A non-equilibrium work study of antimicrobial peptide-membrane interactions.” 2014. Web. 20 Oct 2020.

Vancouver:

Nategholeslam M. A non-equilibrium work study of antimicrobial peptide-membrane interactions. [Internet] [Doctoral dissertation]. University of Guelph; 2014. [cited 2020 Oct 20]. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7790.

Council of Science Editors:

Nategholeslam M. A non-equilibrium work study of antimicrobial peptide-membrane interactions. [Doctoral Dissertation]. University of Guelph; 2014. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7790


University of Florida

9. Miller, Billy R, III. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.

Degree: PhD, Chemistry, 2013, University of Florida

 Chagas’ disease is a lethal condition that affects millions of people worldwide, although the highest prevalence of Chagas’ is found in rural regions of Central… (more)

Subjects/Keywords: Active sites; Atoms; Docking; Drug design; Drug interactions; Free energy; Ligands; Receptors; Simulations; Zinc; binding  – cruzi  – docking  – dynamics  – energy  – free  – molecular  – pharmacophore  – sialidase  – trans  – trypanosoma

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APA (6th Edition):

Miller, Billy R, I. (2013). Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0045774

Chicago Manual of Style (16th Edition):

Miller, Billy R, III. “Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.” 2013. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0045774.

MLA Handbook (7th Edition):

Miller, Billy R, III. “Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase.” 2013. Web. 20 Oct 2020.

Vancouver:

Miller, Billy R I. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0045774.

Council of Science Editors:

Miller, Billy R I. Computational Drug Design and Discovery for Trypanosoma cruzi Trans-Sialidase. [Doctoral Dissertation]. University of Florida; 2013. Available from: https://ufdc.ufl.edu/UFE0045774


McMaster University

10. Bai, Yunfei. MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM.

Degree: MASc, 2012, McMaster University

The structural and thermodynamic properties of a crystal-melt interface in elemental magnesium have been investigated using molecular dynamics (MD) simulations with an embedded atom… (more)

Subjects/Keywords: MD simulations; solid-liquid interface; interfacial free energy; interfacial structure; HCP Magnesium; Materials Science and Engineering; Materials Science and Engineering

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APA (6th Edition):

Bai, Y. (2012). MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM. (Masters Thesis). McMaster University. Retrieved from http://hdl.handle.net/11375/12632

Chicago Manual of Style (16th Edition):

Bai, Yunfei. “MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM.” 2012. Masters Thesis, McMaster University. Accessed October 20, 2020. http://hdl.handle.net/11375/12632.

MLA Handbook (7th Edition):

Bai, Yunfei. “MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM.” 2012. Web. 20 Oct 2020.

Vancouver:

Bai Y. MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM. [Internet] [Masters thesis]. McMaster University; 2012. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11375/12632.

Council of Science Editors:

Bai Y. MOLECULAR DYNAMICS SIMULATION STUDY OF SOLID-LIQUID INTERFACE PROPERTIES OF HCP MAGNESIUM. [Masters Thesis]. McMaster University; 2012. Available from: http://hdl.handle.net/11375/12632

11. R. Capelli. COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY.

Degree: 2017, Università degli Studi di Milano

 One of the biggest revolutions occurred during the second half of the 20th century in physics was the introduction of computers in research. In particular,… (more)

Subjects/Keywords: Free energy calculations; Structural vaccinology; non-equilibrium simulations; Protein folding; Protein design; Vaccine development; Settore FIS/03 - Fisica della Materia

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APA (6th Edition):

Capelli, R. (2017). COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/527950

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Capelli, R.. “COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY.” 2017. Thesis, Università degli Studi di Milano. Accessed October 20, 2020. http://hdl.handle.net/2434/527950.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Capelli, R.. “COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY.” 2017. Web. 20 Oct 2020.

Vancouver:

Capelli R. COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY. [Internet] [Thesis]. Università degli Studi di Milano; 2017. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2434/527950.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Capelli R. COMPUTATIONAL MODELING OF PROTEINS: FROM STATISTICAL MECHANICS TO IMMUNOLOGY. [Thesis]. Università degli Studi di Milano; 2017. Available from: http://hdl.handle.net/2434/527950

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Florida

12. Ahn, Yong Nam. Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems.

Degree: PhD, Chemical Engineering, 2012, University of Florida

 Understanding dynamic processes in surfactant self-assembled systems is crucial in various technological applications. The goal of this study is to develop stochastic models for dynamic… (more)

Subjects/Keywords: Adsorption; Coordinate systems; Degrees of freedom; Eggshells; Free energy; Micelles; Monomers; Simulations; Solutes; Surfactants; dynamics  – modeling  – stochastic  – surfactant  – transport

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APA (6th Edition):

Ahn, Y. N. (2012). Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0044498

Chicago Manual of Style (16th Edition):

Ahn, Yong Nam. “Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems.” 2012. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0044498.

MLA Handbook (7th Edition):

Ahn, Yong Nam. “Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems.” 2012. Web. 20 Oct 2020.

Vancouver:

Ahn YN. Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems. [Internet] [Doctoral dissertation]. University of Florida; 2012. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0044498.

Council of Science Editors:

Ahn YN. Development of Stochastic Models for Dynamics of Self-Assembled Surfactant Systems. [Doctoral Dissertation]. University of Florida; 2012. Available from: https://ufdc.ufl.edu/UFE0044498


University of Florida

13. Swails, Jason Matthew. Free Energy Simulations of Complex Biological Systems at Constant pH.

Degree: PhD, Chemistry, 2013, University of Florida

 Solution pH has profound effects on the structure, function, and activity of many complex biomolecules that catalyze the chemical reactions responsible for sustaining life. Even… (more)

Subjects/Keywords: Atomic interactions; Atoms; Coordinate systems; Force field; Free energy; Molecules; pH; Simulations; Solvents; Topology; constant  – exchange  – ph  – pka  – replica

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APA (6th Edition):

Swails, J. M. (2013). Free Energy Simulations of Complex Biological Systems at Constant pH. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0045741

Chicago Manual of Style (16th Edition):

Swails, Jason Matthew. “Free Energy Simulations of Complex Biological Systems at Constant pH.” 2013. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0045741.

MLA Handbook (7th Edition):

Swails, Jason Matthew. “Free Energy Simulations of Complex Biological Systems at Constant pH.” 2013. Web. 20 Oct 2020.

Vancouver:

Swails JM. Free Energy Simulations of Complex Biological Systems at Constant pH. [Internet] [Doctoral dissertation]. University of Florida; 2013. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0045741.

Council of Science Editors:

Swails JM. Free Energy Simulations of Complex Biological Systems at Constant pH. [Doctoral Dissertation]. University of Florida; 2013. Available from: https://ufdc.ufl.edu/UFE0045741


University of Florida

14. Di Russo, Natali Victoria. Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes.

Degree: PhD, Chemistry, 2015, University of Florida

 This dissertation focuses on two types of dynamic processes that are critical for protein function: pH-dependent conformational changes and ligand diffusion into the active site.… (more)

Subjects/Keywords: Actins; Active sites; Enzymes; Free energy; Kinetics; Molecules; pH; Simulations; Solvents; Titration; conformation  – diffusion  – dynamics  – ph  – proteins

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APA (6th Edition):

Di Russo, N. V. (2015). Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0049430

Chicago Manual of Style (16th Edition):

Di Russo, Natali Victoria. “Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes.” 2015. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0049430.

MLA Handbook (7th Edition):

Di Russo, Natali Victoria. “Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes.” 2015. Web. 20 Oct 2020.

Vancouver:

Di Russo NV. Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes. [Internet] [Doctoral dissertation]. University of Florida; 2015. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0049430.

Council of Science Editors:

Di Russo NV. Dynamic Processes in Proteins Ligand Diffusion and pH-Dependent Conformational Changes. [Doctoral Dissertation]. University of Florida; 2015. Available from: https://ufdc.ufl.edu/UFE0049430


University of Florida

15. Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation.

Degree: PhD, Chemistry, 2011, University of Florida

 Nowadays, with the power of supercomputers, a lot of labor extensive work especially in scientific research can be accomplished efficiently. Such a good example is… (more)

Subjects/Keywords: Active sites; Atomic interactions; Atoms; Diphosphates; Enzymes; Free energy; Hydrogen bonds; Modeling; Molecules; Simulations; ftase  – ggtase  – md  – mechanistic  – nphb  – prenylation  – prenyltransferase

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APA (6th Edition):

Yang,Yue. (2011). computational modelling and simulation of prenyltransferase and corresponding prenylation. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0043320

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Chicago Manual of Style (16th Edition):

Yang,Yue. “computational modelling and simulation of prenyltransferase and corresponding prenylation.” 2011. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0043320.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

MLA Handbook (7th Edition):

Yang,Yue. “computational modelling and simulation of prenyltransferase and corresponding prenylation.” 2011. Web. 20 Oct 2020.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Vancouver:

Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation. [Internet] [Doctoral dissertation]. University of Florida; 2011. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0043320.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Council of Science Editors:

Yang,Yue. computational modelling and simulation of prenyltransferase and corresponding prenylation. [Doctoral Dissertation]. University of Florida; 2011. Available from: https://ufdc.ufl.edu/UFE0043320

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete


University of Illinois – Urbana-Champaign

16. Ganguly, Abir. Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme.

Degree: PhD, 0335, 2014, University of Illinois – Urbana-Champaign

 Ribozymes represent a unique class of RNA that is capable of catalyzing biochemical reactions. Since their discovery three decades ago, ribozymes have been shown to… (more)

Subjects/Keywords: hepatitis delta virus (HDV) ribozyme; Catalysis; Self-cleavage; Computational studies; Molecular Dynamics; Quantum mechanical/molecular mechanical (QM/MM); Free Energy Simulations; Reaction pathways; Finite temperature string simulations; minimum energy path (MEP); minimum free energy path (MFEP); Transition state; intrinsic reaction coordinate (IRC)

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ganguly, A. (2014). Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/50531

Chicago Manual of Style (16th Edition):

Ganguly, Abir. “Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme.” 2014. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed October 20, 2020. http://hdl.handle.net/2142/50531.

MLA Handbook (7th Edition):

Ganguly, Abir. “Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme.” 2014. Web. 20 Oct 2020.

Vancouver:

Ganguly A. Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2014. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2142/50531.

Council of Science Editors:

Ganguly A. Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2014. Available from: http://hdl.handle.net/2142/50531


University of Vienna

17. König, Gerhard. Methodological studies concerning free energy simulations.

Degree: 2010, University of Vienna

Die Bestimmung von freien Energieunterschieden ist essentiell für die Untersuchung von zahlreichen Prozessen, wie Wirkmechanismen von Medikamenten, den Verlauf von enzymatischen Reaktionen oder die Löslichkeit… (more)

Subjects/Keywords: 35.06 Computeranwendungen; 42.13 Molekularbiologie; 54.76 Computersimulation; Freie Energierechnungen / Bennett's Acceptance Ratio Method / Non-Boltzmann Bennett / freie Hydrationsenergie / Additivität / Seitenkettenanaloga / Aminosäuren; Free Energy Simulations / Bennett's Acceptance Ratio Method / Non-Boltzmann Bennett / hydration free energy / solvation free energy / additivity / side chain analogs / amino acids

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APA (6th Edition):

König, G. (2010). Methodological studies concerning free energy simulations. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/11619/

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

König, Gerhard. “Methodological studies concerning free energy simulations.” 2010. Thesis, University of Vienna. Accessed October 20, 2020. http://othes.univie.ac.at/11619/.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

König, Gerhard. “Methodological studies concerning free energy simulations.” 2010. Web. 20 Oct 2020.

Vancouver:

König G. Methodological studies concerning free energy simulations. [Internet] [Thesis]. University of Vienna; 2010. [cited 2020 Oct 20]. Available from: http://othes.univie.ac.at/11619/.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

König G. Methodological studies concerning free energy simulations. [Thesis]. University of Vienna; 2010. Available from: http://othes.univie.ac.at/11619/

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Gothenburg / Göteborgs Universitet

18. Lüder, Kai 1963-. Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory.

Degree: 2007, University of Gothenburg / Göteborgs Universitet

Subjects/Keywords: aqueous solubility; free energy simulations; expanded ensemble simulations; free energy pertubation; pure melts; pure amorphous systems

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APA (6th Edition):

Lüder, K. 1. (2007). Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory. (Thesis). University of Gothenburg / Göteborgs Universitet. Retrieved from http://hdl.handle.net/2077/17133

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Lüder, Kai 1963-. “Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory.” 2007. Thesis, University of Gothenburg / Göteborgs Universitet. Accessed October 20, 2020. http://hdl.handle.net/2077/17133.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Lüder, Kai 1963-. “Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory.” 2007. Web. 20 Oct 2020.

Vancouver:

Lüder K1. Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory. [Internet] [Thesis]. University of Gothenburg / Göteborgs Universitet; 2007. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2077/17133.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Lüder K1. Solubility of Drug Molecules Predicted by Computer Simulations and Approximate Theory. [Thesis]. University of Gothenburg / Göteborgs Universitet; 2007. Available from: http://hdl.handle.net/2077/17133

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Florida

19. Meng, Yilin. Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics.

Degree: PhD, Chemistry, 2010, University of Florida

 CONSTANT pH REPLICA EXCHANGE MOLECULAR DYNAMICS STUDY OF PROTEIN STRUCTURE AND DYNAMICS Solution pH is a very important thermodynamic variable that affects protein structure, function… (more)

Subjects/Keywords: Atoms; Electrostatics; Free energy; Modeling; Molecules; pH; Potential energy; Protons; Simulations; Titration

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APA (6th Edition):

Meng, Y. (2010). Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0041533

Chicago Manual of Style (16th Edition):

Meng, Yilin. “Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics.” 2010. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0041533.

MLA Handbook (7th Edition):

Meng, Yilin. “Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics.” 2010. Web. 20 Oct 2020.

Vancouver:

Meng Y. Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics. [Internet] [Doctoral dissertation]. University of Florida; 2010. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0041533.

Council of Science Editors:

Meng Y. Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics. [Doctoral Dissertation]. University of Florida; 2010. Available from: https://ufdc.ufl.edu/UFE0041533

20. Cote, Yoann. Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN.

Degree: Docteur es, Physique, 2012, Université de Bourgogne

 Comprendre la dynamique locale des protéines dans leur état natif (structure repliée etfonctionnelle) est essentiel pour comprendre leur dynamique globale et leur fonction biologique. Aucours… (more)

Subjects/Keywords: Pas de mots clés; Molecular Dynamics simulations; Proteins; Local dynamics; Free-energy landscape; Anomalous diffusion; NMR; Amide bonds; Dihedral angles; Backbone; Side chains; 531; 543

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APA (6th Edition):

Cote, Y. (2012). Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN. (Doctoral Dissertation). Université de Bourgogne. Retrieved from http://www.theses.fr/2012DIJOS075

Chicago Manual of Style (16th Edition):

Cote, Yoann. “Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN.” 2012. Doctoral Dissertation, Université de Bourgogne. Accessed October 20, 2020. http://www.theses.fr/2012DIJOS075.

MLA Handbook (7th Edition):

Cote, Yoann. “Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN.” 2012. Web. 20 Oct 2020.

Vancouver:

Cote Y. Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN. [Internet] [Doctoral dissertation]. Université de Bourgogne; 2012. [cited 2020 Oct 20]. Available from: http://www.theses.fr/2012DIJOS075.

Council of Science Editors:

Cote Y. Theory and molecular dynamics simulations of the local dynamics and free energy profiles of proteins : application to the interpretation of protein NMR data : Théorie et simulations de dynamique moléculaire de la dynamique locale et des profils d'énergie libre des protéines : application à l'interprétation des données RMN. [Doctoral Dissertation]. Université de Bourgogne; 2012. Available from: http://www.theses.fr/2012DIJOS075


Universidade Estadual de Campinas

21. Brito, Bráulio Gabriel Alencar, 1983-. Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature.

Degree: 2012, Universidade Estadual de Campinas

 Abstract: In this work we present the extension of the methods adiabatic switching (AS), reversible scaling (RS), dynamical Clausius-Clapeyron integration (d-CCI) within the path integral… (more)

Subjects/Keywords: Simulações usando Monte Carlo de integrais de trajetória; Cálculo de energia livre; Integração de Clausius-Clapeyron; Path integral Monte Carlo simulations; Free energy calculations; Clausius-Clapeyron integration

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APA (6th Edition):

Brito, Bráulio Gabriel Alencar, 1. (2012). Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature. (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/277298

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Brito, Bráulio Gabriel Alencar, 1983-. “Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature.” 2012. Thesis, Universidade Estadual de Campinas. Accessed October 20, 2020. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277298.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Brito, Bráulio Gabriel Alencar, 1983-. “Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature.” 2012. Web. 20 Oct 2020.

Vancouver:

Brito, Bráulio Gabriel Alencar 1. Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature. [Internet] [Thesis]. Universidade Estadual de Campinas; 2012. [cited 2020 Oct 20]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277298.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Brito, Bráulio Gabriel Alencar 1. Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita: Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature. [Thesis]. Universidade Estadual de Campinas; 2012. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277298

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Toronto

22. Henry, Rowan. Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase.

Degree: 2009, University of Toronto

Cytochrome c oxidase couples the reduction of dioxygen to proton pumping against an electrochemical gradient. The D-channel provides the principal uptake pathway for protons. A… (more)

Subjects/Keywords: water-mediated proton transport; free energy simulations; protein hydration; 0786

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APA (6th Edition):

Henry, R. (2009). Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase. (Masters Thesis). University of Toronto. Retrieved from http://hdl.handle.net/1807/17514

Chicago Manual of Style (16th Edition):

Henry, Rowan. “Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase.” 2009. Masters Thesis, University of Toronto. Accessed October 20, 2020. http://hdl.handle.net/1807/17514.

MLA Handbook (7th Edition):

Henry, Rowan. “Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase.” 2009. Web. 20 Oct 2020.

Vancouver:

Henry R. Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase. [Internet] [Masters thesis]. University of Toronto; 2009. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1807/17514.

Council of Science Editors:

Henry R. Functional Hydration and Conformational Gating in the D-channel of Cytochrome c Oxidase. [Masters Thesis]. University of Toronto; 2009. Available from: http://hdl.handle.net/1807/17514

23. Furlan, Veronika. [6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop.

Degree: 2017, Univerza v Mariboru

V magistrski nalogi smo se posvetili preučevanju [6]-gingerola iz ingverja kot polifenolnega lovilca devetih končnih kemijskih karcinogenov aflatoksin B1 ekso-8,9-epoksida, β-propiolaktona, 2-cianoetilen oksida, etilen oksida,… (more)

Subjects/Keywords: [6]-gingerol; glutation; kemijski karcinogeni; karcinogeneza; aktivacijska prosta energija; kvantnomehanske simulacije; [6]-gingerol; glutathione; chemical carcinogens; carcinogenesis; activation free energy; quantum-chemical simulations; info:eu-repo/classification/udc/615.227:004.414.23(043.2)

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APA (6th Edition):

Furlan, V. (2017). [6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop. (Masters Thesis). Univerza v Mariboru. Retrieved from https://dk.um.si/IzpisGradiva.php?id=67691 ; https://dk.um.si/Dokument.php?id=117616&dn= ; https://plus.si.cobiss.net/opac7/bib/20858646?lang=sl

Chicago Manual of Style (16th Edition):

Furlan, Veronika. “[6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop.” 2017. Masters Thesis, Univerza v Mariboru. Accessed October 20, 2020. https://dk.um.si/IzpisGradiva.php?id=67691 ; https://dk.um.si/Dokument.php?id=117616&dn= ; https://plus.si.cobiss.net/opac7/bib/20858646?lang=sl.

MLA Handbook (7th Edition):

Furlan, Veronika. “[6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop.” 2017. Web. 20 Oct 2020.

Vancouver:

Furlan V. [6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop. [Internet] [Masters thesis]. Univerza v Mariboru; 2017. [cited 2020 Oct 20]. Available from: https://dk.um.si/IzpisGradiva.php?id=67691 ; https://dk.um.si/Dokument.php?id=117616&dn= ; https://plus.si.cobiss.net/opac7/bib/20858646?lang=sl.

Council of Science Editors:

Furlan V. [6]-gingerol kot naravni lovilec kemijskih karcinogenov - računalniški pristop. [Masters Thesis]. Univerza v Mariboru; 2017. Available from: https://dk.um.si/IzpisGradiva.php?id=67691 ; https://dk.um.si/Dokument.php?id=117616&dn= ; https://plus.si.cobiss.net/opac7/bib/20858646?lang=sl


University of Southern California

24. Rosta, Edina. Ab initio methodologies in studying enzymatic reactions.

Degree: PhD, Chemistry, 2007, University of Southern California

 Modeling chemical reactions in condensed phases, especially in biological environment, such as in enzymes, is a major task of computational chemistry. At the current computer… (more)

Subjects/Keywords: QM/MM; free energy; computer simulations; enzyme; solvation; ab initio; quantum mechanics

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APA (6th Edition):

Rosta, E. (2007). Ab initio methodologies in studying enzymatic reactions. (Doctoral Dissertation). University of Southern California. Retrieved from http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/510167/rec/456

Chicago Manual of Style (16th Edition):

Rosta, Edina. “Ab initio methodologies in studying enzymatic reactions.” 2007. Doctoral Dissertation, University of Southern California. Accessed October 20, 2020. http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/510167/rec/456.

MLA Handbook (7th Edition):

Rosta, Edina. “Ab initio methodologies in studying enzymatic reactions.” 2007. Web. 20 Oct 2020.

Vancouver:

Rosta E. Ab initio methodologies in studying enzymatic reactions. [Internet] [Doctoral dissertation]. University of Southern California; 2007. [cited 2020 Oct 20]. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/510167/rec/456.

Council of Science Editors:

Rosta E. Ab initio methodologies in studying enzymatic reactions. [Doctoral Dissertation]. University of Southern California; 2007. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/510167/rec/456


University of Florida

25. Gupta, Ashish. Molecular Modeling of Surfactant-Covered Oil-Water Interfaces.

Degree: PhD, Chemical Engineering, 2008, University of Florida

 Microemulsions are nanosized drops of oil floating in water stabilized by surfactants(surface active molecules) at the interface. These nanoparticles find numerous applications in drug delivery,… (more)

Subjects/Keywords: Dimers; Flux density; Free energy; Interfacial tension; Modeling; Molecules; Porosity; Simulations; Solutes; Surfactants

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APA (6th Edition):

Gupta, A. (2008). Molecular Modeling of Surfactant-Covered Oil-Water Interfaces. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0022610

Chicago Manual of Style (16th Edition):

Gupta, Ashish. “Molecular Modeling of Surfactant-Covered Oil-Water Interfaces.” 2008. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0022610.

MLA Handbook (7th Edition):

Gupta, Ashish. “Molecular Modeling of Surfactant-Covered Oil-Water Interfaces.” 2008. Web. 20 Oct 2020.

Vancouver:

Gupta A. Molecular Modeling of Surfactant-Covered Oil-Water Interfaces. [Internet] [Doctoral dissertation]. University of Florida; 2008. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0022610.

Council of Science Editors:

Gupta A. Molecular Modeling of Surfactant-Covered Oil-Water Interfaces. [Doctoral Dissertation]. University of Florida; 2008. Available from: https://ufdc.ufl.edu/UFE0022610


University of Florida

26. Ucisik, Melek Nihan. Computational Studies on the Energetics and Dynamics of Biomolecular Systems.

Degree: PhD, Chemistry, 2014, University of Florida

 Computational chemistry offers many avenues to investigate physical phenomena at the molecular level which is usually not totally captured by experiments. Its applications on biological… (more)

Subjects/Keywords: Additivity; Atoms; Free energy; Ligands; Modeling; Proteins; Simulations; Solvation; Solvents; Trajectories; additivity  – affinity  – binding  – chemistry  – computational  – design  – drug  – dynamics  – inhibitor  – ligand  – mechanics  – molecular  – protein  – quantum  – structure  – uncertainty

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ucisik, M. N. (2014). Computational Studies on the Energetics and Dynamics of Biomolecular Systems. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0046515

Chicago Manual of Style (16th Edition):

Ucisik, Melek Nihan. “Computational Studies on the Energetics and Dynamics of Biomolecular Systems.” 2014. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0046515.

MLA Handbook (7th Edition):

Ucisik, Melek Nihan. “Computational Studies on the Energetics and Dynamics of Biomolecular Systems.” 2014. Web. 20 Oct 2020.

Vancouver:

Ucisik MN. Computational Studies on the Energetics and Dynamics of Biomolecular Systems. [Internet] [Doctoral dissertation]. University of Florida; 2014. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0046515.

Council of Science Editors:

Ucisik MN. Computational Studies on the Energetics and Dynamics of Biomolecular Systems. [Doctoral Dissertation]. University of Florida; 2014. Available from: https://ufdc.ufl.edu/UFE0046515


University of Notre Dame

27. Vikramjit Singh Rathee. Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>.

Degree: Chemical and Biomolecular Engineering, 2019, University of Notre Dame

  Weak polyelectrolytes are macromolecules that have titratable groups which may either protonate or deprotonate depending upon the environmental conditions such as pH and salt… (more)

Subjects/Keywords: Polyelectrolyte behavior and properties; pH and salt effects on polyelectrolyte ionization; Polyelectrolyte complexation; Simulations of weak polyelectrolytes; Weak polyelectrolyte; nanofiltration membranes; Weak polyelectrolyte titration; Predicting material properties via simulations; Free energy methods and calculations; Hybrid Molecular Dynamics and Monte Carlo simulations; Modeling and predicting nanofiltration membrane behavior via simulations; Drug delivery

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APA (6th Edition):

Rathee, V. S. (2019). Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/s1784j06r2v

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Rathee, Vikramjit Singh. “Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>.” 2019. Thesis, University of Notre Dame. Accessed October 20, 2020. https://curate.nd.edu/show/s1784j06r2v.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Rathee, Vikramjit Singh. “Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>.” 2019. Web. 20 Oct 2020.

Vancouver:

Rathee VS. Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>. [Internet] [Thesis]. University of Notre Dame; 2019. [cited 2020 Oct 20]. Available from: https://curate.nd.edu/show/s1784j06r2v.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Rathee VS. Modeling Weak Polyelectrolyte Behavior and Predicting Complexation Properties</h1>. [Thesis]. University of Notre Dame; 2019. Available from: https://curate.nd.edu/show/s1784j06r2v

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Washington University in St. Louis

28. Wyczalkowski, Matthew. Advances in Computational Solvation Thermodynamics.

Degree: PhD, Biomedical Engineering, 2009, Washington University in St. Louis

 The aim of this thesis is to develop improved methods for calculating the free energy, entropy and enthalpy of solvation from molecular simulations. Solvation thermodynamics… (more)

Subjects/Keywords: Biophysics, General; Physics, Condensed Matter; entropy and enthalpy decomposition, free energy calculations, free energy of solvation, Hamiltonian replica exchange, molecular simulations, solvation thermodynamics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Wyczalkowski, M. (2009). Advances in Computational Solvation Thermodynamics. (Doctoral Dissertation). Washington University in St. Louis. Retrieved from https://openscholarship.wustl.edu/etd/385

Chicago Manual of Style (16th Edition):

Wyczalkowski, Matthew. “Advances in Computational Solvation Thermodynamics.” 2009. Doctoral Dissertation, Washington University in St. Louis. Accessed October 20, 2020. https://openscholarship.wustl.edu/etd/385.

MLA Handbook (7th Edition):

Wyczalkowski, Matthew. “Advances in Computational Solvation Thermodynamics.” 2009. Web. 20 Oct 2020.

Vancouver:

Wyczalkowski M. Advances in Computational Solvation Thermodynamics. [Internet] [Doctoral dissertation]. Washington University in St. Louis; 2009. [cited 2020 Oct 20]. Available from: https://openscholarship.wustl.edu/etd/385.

Council of Science Editors:

Wyczalkowski M. Advances in Computational Solvation Thermodynamics. [Doctoral Dissertation]. Washington University in St. Louis; 2009. Available from: https://openscholarship.wustl.edu/etd/385

29. Araujo, Alexandre Suman de. "Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular".

Degree: PhD, Física Aplicada, 2006, University of São Paulo

Apresentamos uma série de estudos, baseados em simulações de Dinâmica Molecular no vácuo e em solução, sobre o processo de complexação das supramoléculas tetraethylester p-tert-butyl… (more)

Subjects/Keywords: calixarenes; calixarenos; cristalografia; crystallography; energia livre; free energy; ions; íons; liquid simulations; molecular dynamic simulations; simulação de líquidos; simulações de dinâmica molecular

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Araujo, A. S. d. (2006). "Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular". (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/76/76132/tde-13112006-145329/ ;

Chicago Manual of Style (16th Edition):

Araujo, Alexandre Suman de. “"Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular".” 2006. Doctoral Dissertation, University of São Paulo. Accessed October 20, 2020. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-13112006-145329/ ;.

MLA Handbook (7th Edition):

Araujo, Alexandre Suman de. “"Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular".” 2006. Web. 20 Oct 2020.

Vancouver:

Araujo ASd. "Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular". [Internet] [Doctoral dissertation]. University of São Paulo; 2006. [cited 2020 Oct 20]. Available from: http://www.teses.usp.br/teses/disponiveis/76/76132/tde-13112006-145329/ ;.

Council of Science Editors:

Araujo ASd. "Estudo do processo de complexação de calixarenos com íons metálicos e espécies neutras por simulações de dinâmica molecular". [Doctoral Dissertation]. University of São Paulo; 2006. Available from: http://www.teses.usp.br/teses/disponiveis/76/76132/tde-13112006-145329/ ;


North Carolina State University

30. Galbraith, Aysa Lamia. Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation.

Degree: PhD, Chemical Engineering, 2006, North Carolina State University

 The overall aim of this research is to use computer simulations to study vapor-liquid and solid-liquid phase behavior of simple nonspherical molecules with a special… (more)

Subjects/Keywords: Lennard-Jones molecules; Monte Carlo simulations; free energy calculations; Gibbs-Duhem integration; phase diagrams

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Galbraith, A. L. (2006). Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation. (Doctoral Dissertation). North Carolina State University. Retrieved from http://www.lib.ncsu.edu/resolver/1840.16/3185

Chicago Manual of Style (16th Edition):

Galbraith, Aysa Lamia. “Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation.” 2006. Doctoral Dissertation, North Carolina State University. Accessed October 20, 2020. http://www.lib.ncsu.edu/resolver/1840.16/3185.

MLA Handbook (7th Edition):

Galbraith, Aysa Lamia. “Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation.” 2006. Web. 20 Oct 2020.

Vancouver:

Galbraith AL. Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation. [Internet] [Doctoral dissertation]. North Carolina State University; 2006. [cited 2020 Oct 20]. Available from: http://www.lib.ncsu.edu/resolver/1840.16/3185.

Council of Science Editors:

Galbraith AL. Phase Equilibria of Diatomic Lennard-Jones Molecules Using Monte Carlo Simulation. [Doctoral Dissertation]. North Carolina State University; 2006. Available from: http://www.lib.ncsu.edu/resolver/1840.16/3185

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