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Dept: Chemistry and Biochemistry

You searched for subject:( Molecular Dynamics). Showing records 1 – 30 of 39 total matches.

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University of Notre Dame

1. Xiaosong Hu. Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>.

Degree: PhD, Chemistry and Biochemistry, 2009, University of Notre Dame

  A series of disaccharides containing beta-(1->4) O-glycosidic linkages were synthesized with 13C-enrichment at the two carbons involved in the linkage. Karplus equations for these… (more)

Subjects/Keywords: Molecular Dynamics; NMR; Oligosaccharides

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APA (6th Edition):

Hu, X. (2009). Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/5138jd4913p

Chicago Manual of Style (16th Edition):

Hu, Xiaosong. “Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>.” 2009. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/5138jd4913p.

MLA Handbook (7th Edition):

Hu, Xiaosong. “Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>.” 2009. Web. 22 Oct 2019.

Vancouver:

Hu X. Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2009. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/5138jd4913p.

Council of Science Editors:

Hu X. Structural Studies of Oligosaccharides Using NMR Methods and Molecular Dynamics Simulations</h1>. [Doctoral Dissertation]. University of Notre Dame; 2009. Available from: https://curate.nd.edu/show/5138jd4913p


Duquesne University

2. Merchant, Bonnie A. Computational techniques to illuminate secrets of the monoamine transporters.

Degree: MS, Chemistry and Biochemistry, 2012, Duquesne University

 The solute carrier family regulates the flow of various substances such as drugs, amino acids, sugars and inorganic ions across the cell membrane. In particular,… (more)

Subjects/Keywords: Biophysics; Modeling; Molecular Dynamics; Neurotransmitter; Transporters

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APA (6th Edition):

Merchant, B. A. (2012). Computational techniques to illuminate secrets of the monoamine transporters. (Masters Thesis). Duquesne University. Retrieved from https://dsc.duq.edu/etd/924

Chicago Manual of Style (16th Edition):

Merchant, Bonnie A. “Computational techniques to illuminate secrets of the monoamine transporters.” 2012. Masters Thesis, Duquesne University. Accessed October 22, 2019. https://dsc.duq.edu/etd/924.

MLA Handbook (7th Edition):

Merchant, Bonnie A. “Computational techniques to illuminate secrets of the monoamine transporters.” 2012. Web. 22 Oct 2019.

Vancouver:

Merchant BA. Computational techniques to illuminate secrets of the monoamine transporters. [Internet] [Masters thesis]. Duquesne University; 2012. [cited 2019 Oct 22]. Available from: https://dsc.duq.edu/etd/924.

Council of Science Editors:

Merchant BA. Computational techniques to illuminate secrets of the monoamine transporters. [Masters Thesis]. Duquesne University; 2012. Available from: https://dsc.duq.edu/etd/924


University of Notre Dame

3. Shenyu Kuang. Atomistic Simulations of Nanoscale Transport Phenomena</h1>.

Degree: PhD, Chemistry and Biochemistry, 2012, University of Notre Dame

Molecular simulations have, for many years, been used to investigate transport phenomena, with a goal of validating theories of transport and predicting material properties.… (more)

Subjects/Keywords: molecular dynamics; transport properties; non-equilibrium

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APA (6th Edition):

Kuang, S. (2012). Atomistic Simulations of Nanoscale Transport Phenomena</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/5425k932937

Chicago Manual of Style (16th Edition):

Kuang, Shenyu. “Atomistic Simulations of Nanoscale Transport Phenomena</h1>.” 2012. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/5425k932937.

MLA Handbook (7th Edition):

Kuang, Shenyu. “Atomistic Simulations of Nanoscale Transport Phenomena</h1>.” 2012. Web. 22 Oct 2019.

Vancouver:

Kuang S. Atomistic Simulations of Nanoscale Transport Phenomena</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2012. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/5425k932937.

Council of Science Editors:

Kuang S. Atomistic Simulations of Nanoscale Transport Phenomena</h1>. [Doctoral Dissertation]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/5425k932937


University of Notre Dame

4. Andrew Johnson. Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>.

Degree: PhD, Chemistry and Biochemistry, 2011, University of Notre Dame

  Exposure of DNA to UV-light (260-320 nm) leads to the formation of two major photolesions between adjacent pyrimidine nucleobases, the cyclobutane pyrimidine dimer (CPD)… (more)

Subjects/Keywords: molecular dynamics.; glycol nucleic acid; thymine dimer

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APA (6th Edition):

Johnson, A. (2011). Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/12579s17s9c

Chicago Manual of Style (16th Edition):

Johnson, Andrew. “Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>.” 2011. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/12579s17s9c.

MLA Handbook (7th Edition):

Johnson, Andrew. “Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>.” 2011. Web. 22 Oct 2019.

Vancouver:

Johnson A. Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2011. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/12579s17s9c.

Council of Science Editors:

Johnson A. Computational Studies of Natural and Nonnatural Nucleic Acids: Formation and Repair of Thymine Dimers and Structure/Dynamics of GNA</h1>. [Doctoral Dissertation]. University of Notre Dame; 2011. Available from: https://curate.nd.edu/show/12579s17s9c


Georgia Tech

5. Bureau, Hailey Rhea. Unfolding energetics and pathways of peptides with varying secondary structure motifs.

Degree: PhD, Chemistry and Biochemistry, 2017, Georgia Tech

 The present body of work focuses on using computational techniques to characterize and predict the energetics and other observables of peptides unfolding under external forces.… (more)

Subjects/Keywords: Peptides; Helices; Beta-hairpins; Molecular dynamics; Steered molecular dynamics; Unfolding simulations; Computational biophysics

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APA (6th Edition):

Bureau, H. R. (2017). Unfolding energetics and pathways of peptides with varying secondary structure motifs. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/59777

Chicago Manual of Style (16th Edition):

Bureau, Hailey Rhea. “Unfolding energetics and pathways of peptides with varying secondary structure motifs.” 2017. Doctoral Dissertation, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/59777.

MLA Handbook (7th Edition):

Bureau, Hailey Rhea. “Unfolding energetics and pathways of peptides with varying secondary structure motifs.” 2017. Web. 22 Oct 2019.

Vancouver:

Bureau HR. Unfolding energetics and pathways of peptides with varying secondary structure motifs. [Internet] [Doctoral dissertation]. Georgia Tech; 2017. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/59777.

Council of Science Editors:

Bureau HR. Unfolding energetics and pathways of peptides with varying secondary structure motifs. [Doctoral Dissertation]. Georgia Tech; 2017. Available from: http://hdl.handle.net/1853/59777


University of California – San Diego

6. Hirakis, Sophia P. Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy.

Degree: Chemistry and Biochemistry, 2019, University of California – San Diego

 The evasive source and cause of a disease is oftentimes smaller than you think. Imagine, though, chasing something that you can't actually see. Fortunately for… (more)

Subjects/Keywords: Chemistry; Biophysics; Biochemistry; brownian dynamics; cardiac signaling; computational biology; molecular dynamics; multiscale; visualization

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APA (6th Edition):

Hirakis, S. P. (2019). Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy. (Thesis). University of California – San Diego. Retrieved from http://www.escholarship.org/uc/item/30j8t943

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):

Hirakis, Sophia P. “Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy.” 2019. Thesis, University of California – San Diego. Accessed October 22, 2019. http://www.escholarship.org/uc/item/30j8t943.

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

MLA Handbook (7th Edition):

Hirakis, Sophia P. “Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy.” 2019. Web. 22 Oct 2019.

Vancouver:

Hirakis SP. Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy. [Internet] [Thesis]. University of California – San Diego; 2019. [cited 2019 Oct 22]. Available from: http://www.escholarship.org/uc/item/30j8t943.

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

Council of Science Editors:

Hirakis SP. Multiscale analysis and visualization of biophysical structure and biochemical function with computational microscopy. [Thesis]. University of California – San Diego; 2019. Available from: http://www.escholarship.org/uc/item/30j8t943

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


University of Notre Dame

7. Charles F Vardeman II. Computational Studies of Metallic Glasses and Nanoparticles</h1>.

Degree: PhD, Chemistry and Biochemistry, 2009, University of Notre Dame

  This dissertation presents research using classically based Molecular Dynamics techniques to study the structure and dynamics of phases exhibited by unique metallic systems. These… (more)

Subjects/Keywords: molecular dynamics; computational simulation; glassy nanoparticles; metallic potentials; metallic glasses; langevin dynamics; metallic nanoparticles

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APA (6th Edition):

II, C. F. V. (2009). Computational Studies of Metallic Glasses and Nanoparticles</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/df65v694x2h

Chicago Manual of Style (16th Edition):

II, Charles F Vardeman. “Computational Studies of Metallic Glasses and Nanoparticles</h1>.” 2009. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/df65v694x2h.

MLA Handbook (7th Edition):

II, Charles F Vardeman. “Computational Studies of Metallic Glasses and Nanoparticles</h1>.” 2009. Web. 22 Oct 2019.

Vancouver:

II CFV. Computational Studies of Metallic Glasses and Nanoparticles</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2009. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/df65v694x2h.

Council of Science Editors:

II CFV. Computational Studies of Metallic Glasses and Nanoparticles</h1>. [Doctoral Dissertation]. University of Notre Dame; 2009. Available from: https://curate.nd.edu/show/df65v694x2h


University of Notre Dame

8. Daniel Robert Scott. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.

Degree: PhD, Chemistry and Biochemistry, 2012, University of Notre Dame

  Multi-specificity is a hallmark of T cell receptor (TCR) recognition, as a high volume of antigen must be identified by the T cell arm… (more)

Subjects/Keywords: binding mechanisms; fluorescence anisotropy; protein dynamics; molecular dynamics simulations; T cell receptors; energy landscapes

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APA (6th Edition):

Scott, D. R. (2012). The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/nc580k24g4v

Chicago Manual of Style (16th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/nc580k24g4v.

MLA Handbook (7th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Web. 22 Oct 2019.

Vancouver:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2012. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/nc580k24g4v.

Council of Science Editors:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Doctoral Dissertation]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/nc580k24g4v


Duquesne University

9. Loccisano, Anne. Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules.

Degree: PhD, Chemistry and Biochemistry, 2007, Duquesne University

 In the first part of this dissertation, CHARMM force field parameters for DNA minor groove-binding polyamides were developed. The parameterization involved the subdivision of the… (more)

Subjects/Keywords: convergence; molecular dynamics; polyamides; retinoids

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APA (6th Edition):

Loccisano, A. (2007). Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules. (Doctoral Dissertation). Duquesne University. Retrieved from https://dsc.duq.edu/etd/831

Chicago Manual of Style (16th Edition):

Loccisano, Anne. “Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules.” 2007. Doctoral Dissertation, Duquesne University. Accessed October 22, 2019. https://dsc.duq.edu/etd/831.

MLA Handbook (7th Edition):

Loccisano, Anne. “Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules.” 2007. Web. 22 Oct 2019.

Vancouver:

Loccisano A. Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules. [Internet] [Doctoral dissertation]. Duquesne University; 2007. [cited 2019 Oct 22]. Available from: https://dsc.duq.edu/etd/831.

Council of Science Editors:

Loccisano A. Molecular Dynamics Simulation Studies of DNA and Proteins: Force Field Parameter Development of Small Ligands and Convergence Analysis for Simulations of Biomolecules. [Doctoral Dissertation]. Duquesne University; 2007. Available from: https://dsc.duq.edu/etd/831


University of Notre Dame

10. Patrick B. Louden. Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>.

Degree: PhD, Chemistry and Biochemistry, 2018, University of Notre Dame

  In this dissertation I present work on the modeling of hydrodynamic friction at the surface of ice. In the hydrodynamic regime, a slider traversing… (more)

Subjects/Keywords: Ice Quasi Liquid Layer Water Friction Molecular Dynamics

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APA (6th Edition):

Louden, P. B. (2018). Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/2n49t15106x

Chicago Manual of Style (16th Edition):

Louden, Patrick B.. “Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>.” 2018. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/2n49t15106x.

MLA Handbook (7th Edition):

Louden, Patrick B.. “Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>.” 2018. Web. 22 Oct 2019.

Vancouver:

Louden PB. Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2018. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/2n49t15106x.

Council of Science Editors:

Louden PB. Discovering the Molecular Origins of Solid-Liquid Friction at Ice-Ih / Water Interfaces</h1>. [Doctoral Dissertation]. University of Notre Dame; 2018. Available from: https://curate.nd.edu/show/2n49t15106x


University of Notre Dame

11. James M Marr. Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>.

Degree: PhD, Chemistry and Biochemistry, 2014, University of Notre Dame

  This dissertation focuses on coupling experimental applications with molecular dynamics simulations to investigate the effects of applied electric fields on systems susceptible to them.… (more)

Subjects/Keywords: TERS; Raman; Simulation; Molecular Dynamics; SERS; Spectroscopy; AFM

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APA (6th Edition):

Marr, J. M. (2014). Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/m613mw2550f

Chicago Manual of Style (16th Edition):

Marr, James M. “Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>.” 2014. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/m613mw2550f.

MLA Handbook (7th Edition):

Marr, James M. “Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>.” 2014. Web. 22 Oct 2019.

Vancouver:

Marr JM. Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2014. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/m613mw2550f.

Council of Science Editors:

Marr JM. Atomic Force Microscopy and Raman Spectroscopy Experiments with Molecular Dynamics for the Study of Field-Dependent Chemical and Morphological Changes</h1>. [Doctoral Dissertation]. University of Notre Dame; 2014. Available from: https://curate.nd.edu/show/m613mw2550f


University of Windsor

12. Martinez Bulit, Pablo Alen. Crystalline Materials Incorporating Rotaxanes and Porphyrins.

Degree: PhD, Chemistry and Biochemistry, 2019, University of Windsor

  The work herein describes the synthesis and characterization of rotaxane molecules, the incorporation of a selection of these molecules into metal-organic frameworks (MOFs), and… (more)

Subjects/Keywords: Metal-Organic Frameworks; Molecular Switches; Poprhyrin; Rotational Dynamics; Rotaxane; Supramolecular Chemistry

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APA (6th Edition):

Martinez Bulit, P. A. (2019). Crystalline Materials Incorporating Rotaxanes and Porphyrins. (Doctoral Dissertation). University of Windsor. Retrieved from https://scholar.uwindsor.ca/etd/7645

Chicago Manual of Style (16th Edition):

Martinez Bulit, Pablo Alen. “Crystalline Materials Incorporating Rotaxanes and Porphyrins.” 2019. Doctoral Dissertation, University of Windsor. Accessed October 22, 2019. https://scholar.uwindsor.ca/etd/7645.

MLA Handbook (7th Edition):

Martinez Bulit, Pablo Alen. “Crystalline Materials Incorporating Rotaxanes and Porphyrins.” 2019. Web. 22 Oct 2019.

Vancouver:

Martinez Bulit PA. Crystalline Materials Incorporating Rotaxanes and Porphyrins. [Internet] [Doctoral dissertation]. University of Windsor; 2019. [cited 2019 Oct 22]. Available from: https://scholar.uwindsor.ca/etd/7645.

Council of Science Editors:

Martinez Bulit PA. Crystalline Materials Incorporating Rotaxanes and Porphyrins. [Doctoral Dissertation]. University of Windsor; 2019. Available from: https://scholar.uwindsor.ca/etd/7645


University of South Carolina

13. Ralahamilage, Niranji Thilini Ekanayake Chandrasekara Thilakarathne Mudiyanse. Estimation of the Nuclear Quantum Effects in Molecualr Systems.

Degree: Degree ofMSin Chemistry, Chemistry and Biochemistry, 2019, University of South Carolina

  Quantum dynamics simulations are powerful tools for understanding the mechanisms and the rates of the chemical reactions with the time evolution of chemical systems.… (more)

Subjects/Keywords: Chemistry; nuclear; quantum; molecular systems; dynamics; mechanical scattering

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APA (6th Edition):

Ralahamilage, N. T. E. C. T. M. (2019). Estimation of the Nuclear Quantum Effects in Molecualr Systems. (Thesis). University of South Carolina. Retrieved from https://scholarcommons.sc.edu/etd/5245

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):

Ralahamilage, Niranji Thilini Ekanayake Chandrasekara Thilakarathne Mudiyanse. “Estimation of the Nuclear Quantum Effects in Molecualr Systems.” 2019. Thesis, University of South Carolina. Accessed October 22, 2019. https://scholarcommons.sc.edu/etd/5245.

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

MLA Handbook (7th Edition):

Ralahamilage, Niranji Thilini Ekanayake Chandrasekara Thilakarathne Mudiyanse. “Estimation of the Nuclear Quantum Effects in Molecualr Systems.” 2019. Web. 22 Oct 2019.

Vancouver:

Ralahamilage NTECTM. Estimation of the Nuclear Quantum Effects in Molecualr Systems. [Internet] [Thesis]. University of South Carolina; 2019. [cited 2019 Oct 22]. Available from: https://scholarcommons.sc.edu/etd/5245.

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

Council of Science Editors:

Ralahamilage NTECTM. Estimation of the Nuclear Quantum Effects in Molecualr Systems. [Thesis]. University of South Carolina; 2019. Available from: https://scholarcommons.sc.edu/etd/5245

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

14. Craven, Galen Thomas. Minimalist theory for mesoscale reaction dynamics.

Degree: PhD, Chemistry and Biochemistry, 2014, Georgia Tech

 The prediction of an atomistic system's macroscopic observables from microscopic physical characteristics is often intractable, either by theory or computation, due to the intrinsic complexity… (more)

Subjects/Keywords: Statistical mechanics; Reaction dynamics; Molecular dynamics

…tested by comparison between the results measured from molecular dynamics (MD) in Sec… …constituent components of molecular machines [18, 88, 6, 130, 128]. Stimuli such as… …systems of particles whose dynamics are governed by soft bounded potentials. The purple… …Figure 2: A molecular structure (red) undergoing a configurational change in a… …molecular structure assembly [42, 80, 156, 117, 163, 130]. Because soft interactions… 

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APA (6th Edition):

Craven, G. T. (2014). Minimalist theory for mesoscale reaction dynamics. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/54292

Chicago Manual of Style (16th Edition):

Craven, Galen Thomas. “Minimalist theory for mesoscale reaction dynamics.” 2014. Doctoral Dissertation, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/54292.

MLA Handbook (7th Edition):

Craven, Galen Thomas. “Minimalist theory for mesoscale reaction dynamics.” 2014. Web. 22 Oct 2019.

Vancouver:

Craven GT. Minimalist theory for mesoscale reaction dynamics. [Internet] [Doctoral dissertation]. Georgia Tech; 2014. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/54292.

Council of Science Editors:

Craven GT. Minimalist theory for mesoscale reaction dynamics. [Doctoral Dissertation]. Georgia Tech; 2014. Available from: http://hdl.handle.net/1853/54292


University of Windsor

15. Aboelnga, Mohamed M. Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases.

Degree: PhD, Chemistry and Biochemistry, 2017, University of Windsor

  Obtaining insights into the catalytic function of enzymes is an important area of research due to their widespread applications in the biotechnology and pharmaceutical… (more)

Subjects/Keywords: Compuational Chemistry; Electronic calculations; Enzymatic Studies; Molecular Dynamics; QM/MM; Quantum Mechanics

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APA (6th Edition):

Aboelnga, M. M. (2017). Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases. (Doctoral Dissertation). University of Windsor. Retrieved from https://scholar.uwindsor.ca/etd/6594

Chicago Manual of Style (16th Edition):

Aboelnga, Mohamed M. “Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases.” 2017. Doctoral Dissertation, University of Windsor. Accessed October 22, 2019. https://scholar.uwindsor.ca/etd/6594.

MLA Handbook (7th Edition):

Aboelnga, Mohamed M. “Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases.” 2017. Web. 22 Oct 2019.

Vancouver:

Aboelnga MM. Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases. [Internet] [Doctoral dissertation]. University of Windsor; 2017. [cited 2019 Oct 22]. Available from: https://scholar.uwindsor.ca/etd/6594.

Council of Science Editors:

Aboelnga MM. Computational Insights into the High-Fidelily Catalysis of Aminoacyl-tRNA Synthetases. [Doctoral Dissertation]. University of Windsor; 2017. Available from: https://scholar.uwindsor.ca/etd/6594


Duquesne University

16. Nguyen, Bao Linh Tran. Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites.

Degree: PhD, Chemistry and Biochemistry, 2013, Duquesne University

 Coupled electron and proton transfer (CEPT) events are fundamental for many bioenergetic conversions that involve redox reactions. Understanding the details underlying CEPT processes will advance… (more)

Subjects/Keywords: Cytochrome bc1 complex; Molecular dynamics; pKa; Qi site; Qo site; Rieske Iron Sulfur Protein

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APA (6th Edition):

Nguyen, B. L. T. (2013). Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites. (Doctoral Dissertation). Duquesne University. Retrieved from https://dsc.duq.edu/etd/980

Chicago Manual of Style (16th Edition):

Nguyen, Bao Linh Tran. “Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites.” 2013. Doctoral Dissertation, Duquesne University. Accessed October 22, 2019. https://dsc.duq.edu/etd/980.

MLA Handbook (7th Edition):

Nguyen, Bao Linh Tran. “Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites.” 2013. Web. 22 Oct 2019.

Vancouver:

Nguyen BLT. Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites. [Internet] [Doctoral dissertation]. Duquesne University; 2013. [cited 2019 Oct 22]. Available from: https://dsc.duq.edu/etd/980.

Council of Science Editors:

Nguyen BLT. Structural Driving Factors for the Coupled Electron and Proton Transfer Reactions in Mitochondrial Cytochrome BC1 Complex: Binding Geometries of Substrates and Protonation States of Ionizable Amino Acid Side Chains Near Qi and Qo Sites. [Doctoral Dissertation]. Duquesne University; 2013. Available from: https://dsc.duq.edu/etd/980


Georgia Tech

17. Xu, Kewei. Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg.

Degree: MS, Chemistry and Biochemistry, 2007, Georgia Tech

 For polymers near the glass transition, the dynamics in some regions can be orders of magnitude different compared with the dynamics in other regions only… (more)

Subjects/Keywords: Single molecule orientation; Polymer dynamics; Thin films; Molecular dynamics; Polymers Analysis

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APA (6th Edition):

Xu, K. (2007). Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/16233

Chicago Manual of Style (16th Edition):

Xu, Kewei. “Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg.” 2007. Masters Thesis, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/16233.

MLA Handbook (7th Edition):

Xu, Kewei. “Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg.” 2007. Web. 22 Oct 2019.

Vancouver:

Xu K. Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg. [Internet] [Masters thesis]. Georgia Tech; 2007. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/16233.

Council of Science Editors:

Xu K. Single Molecule Studies of Diffusion Dynamics in Polymer Thin Films Near Tg. [Masters Thesis]. Georgia Tech; 2007. Available from: http://hdl.handle.net/1853/16233


University of Notre Dame

18. Teng Lin. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.

Degree: PhD, Chemistry and Biochemistry, 2006, University of Notre Dame

  As a rapidly expanding interdisciplinary science bridging physics, chemistry and biology, the study of soft condensed matter involves the kinetics, dynamics and geometric structures… (more)

Subjects/Keywords: phospholipid bilayers; Langevin dynamics; liquid crystals; hydrodynamics; molecular dynamics; rigid body

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APA (6th Edition):

Lin, T. (2006). Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/qb98mc9032m

Chicago Manual of Style (16th Edition):

Lin, Teng. “Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.” 2006. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/qb98mc9032m.

MLA Handbook (7th Edition):

Lin, Teng. “Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>.” 2006. Web. 22 Oct 2019.

Vancouver:

Lin T. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2006. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/qb98mc9032m.

Council of Science Editors:

Lin T. Molecular Dynamics Methodology and Simulations of Phospholipid Bilayers and Liquid Crystals</h1>. [Doctoral Dissertation]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/qb98mc9032m


University of Notre Dame

19. Francis Kobina Insaidoo. Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>.

Degree: PhD, Chemistry and Biochemistry, 2010, University of Notre Dame

  T cell receptor (TCR) recognition of peptides bound and presented by major histocompatibility complex (MHC) proteins initiates a cellular immune response. The stability of… (more)

Subjects/Keywords: Protein-Protein Interaction; T-Cell Receptor; X-ray crystallography; TAX peptide; Molecular Dynamics Simulation; TCR; Thermodynamics; Protein Dynamics; NMR; Immune System; MHC; Major Histocompatibility Complex; MART-1 peptide

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APA (6th Edition):

Insaidoo, F. K. (2010). Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/gm80ht2727j

Chicago Manual of Style (16th Edition):

Insaidoo, Francis Kobina. “Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>.” 2010. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/gm80ht2727j.

MLA Handbook (7th Edition):

Insaidoo, Francis Kobina. “Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>.” 2010. Web. 22 Oct 2019.

Vancouver:

Insaidoo FK. Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2010. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/gm80ht2727j.

Council of Science Editors:

Insaidoo FK. Dynamics of Peptides Bound to Class I Major Histocompatibility Complex Proteins: Implications for T-Cell Receptor Recognition in the Immune Response</h1>. [Doctoral Dissertation]. University of Notre Dame; 2010. Available from: https://curate.nd.edu/show/gm80ht2727j


Seton Hall University

20. Raymond, Kelly A. Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques.

Degree: PhD, Chemistry and Biochemistry, 2016, Seton Hall University

  Chapter I The Transient Receptor Potential (TRP) family of ion channels encompasses more than 30 members, which are expressed in many different tissues and… (more)

Subjects/Keywords: Molecular Dynamics; Transmembrane proteins; TRPV1; PIP2; proline mimic; peptide synthesis; Biochemistry, Biophysics, and Structural Biology; Physical Chemistry

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APA (6th Edition):

Raymond, K. A. (2016). Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques. (Doctoral Dissertation). Seton Hall University. Retrieved from http://scholarship.shu.edu/dissertations/2184

Chicago Manual of Style (16th Edition):

Raymond, Kelly A. “Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques.” 2016. Doctoral Dissertation, Seton Hall University. Accessed October 22, 2019. http://scholarship.shu.edu/dissertations/2184.

MLA Handbook (7th Edition):

Raymond, Kelly A. “Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques.” 2016. Web. 22 Oct 2019.

Vancouver:

Raymond KA. Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques. [Internet] [Doctoral dissertation]. Seton Hall University; 2016. [cited 2019 Oct 22]. Available from: http://scholarship.shu.edu/dissertations/2184.

Council of Science Editors:

Raymond KA. Structural Analysis of Transient Receptor Potential Vanilloid Type 1 (TRPV1) Channel Protein and Proline Mimics using Computational Techniques. [Doctoral Dissertation]. Seton Hall University; 2016. Available from: http://scholarship.shu.edu/dissertations/2184


Georgia Tech

21. Ringer, Ashley L. From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models.

Degree: PhD, Chemistry and Biochemistry, 2009, Georgia Tech

 Noncovalent interactions in complex chemical systems are examined by considering model systems which capture the essential physics of the interactions and applying correlated electronic structure… (more)

Subjects/Keywords: Computational chemistry; Noncovalent interactions; Molecular recognition; Perturbation (Quantum dynamics); Quantum theory; Electrostatics; Electronic structure; Potential energy surfaces

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APA (6th Edition):

Ringer, A. L. (2009). From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/28089

Chicago Manual of Style (16th Edition):

Ringer, Ashley L. “From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models.” 2009. Doctoral Dissertation, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/28089.

MLA Handbook (7th Edition):

Ringer, Ashley L. “From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models.” 2009. Web. 22 Oct 2019.

Vancouver:

Ringer AL. From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models. [Internet] [Doctoral dissertation]. Georgia Tech; 2009. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/28089.

Council of Science Editors:

Ringer AL. From small to big: understanding noncovalent interactions in chemical systems from quantum mechanical models. [Doctoral Dissertation]. Georgia Tech; 2009. Available from: http://hdl.handle.net/1853/28089


Duquesne University

22. Jean, Bernandie. Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations.

Degree: PhD, Chemistry and Biochemistry, 2017, Duquesne University

  The monoamine transporter (MAT) proteins responsible for the reuptake of the neurotransmitter substrates, dopamine, serotonin, and norepinephrine, are drug targets for the treatment of… (more)

Subjects/Keywords: Molecular dynamics; Free energy perturbation; Inhibitor-stabilized conformation; Neurotransmitter transporter; Dopamine; Serotonin; Cocaine; Psychostimulant; Biophysics; Other Biochemistry, Biophysics, and Structural Biology

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APA (6th Edition):

Jean, B. (2017). Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations. (Doctoral Dissertation). Duquesne University. Retrieved from https://dsc.duq.edu/etd/240

Chicago Manual of Style (16th Edition):

Jean, Bernandie. “Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations.” 2017. Doctoral Dissertation, Duquesne University. Accessed October 22, 2019. https://dsc.duq.edu/etd/240.

MLA Handbook (7th Edition):

Jean, Bernandie. “Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations.” 2017. Web. 22 Oct 2019.

Vancouver:

Jean B. Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations. [Internet] [Doctoral dissertation]. Duquesne University; 2017. [cited 2019 Oct 22]. Available from: https://dsc.duq.edu/etd/240.

Council of Science Editors:

Jean B. Modeling the Binding of Neurotransmitter Transporter Inhibitors with Molecular Dynamics and Free Energy Calculations. [Doctoral Dissertation]. Duquesne University; 2017. Available from: https://dsc.duq.edu/etd/240


University of Notre Dame

23. Yang Zheng. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.

Degree: MS, Chemistry and Biochemistry, 2006, University of Notre Dame

  In a typical biological system studied using computer simulations, a few large solute molecules are scattered in a bath of tiny solvent molecules. In… (more)

Subjects/Keywords: Molecular Dynamics Simulation; Cutoff Methods; Size-dependent

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APA (6th Edition):

Zheng, Y. (2006). Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/zp38w952r2c

Chicago Manual of Style (16th Edition):

Zheng, Yang. “Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.” 2006. Masters Thesis, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/zp38w952r2c.

MLA Handbook (7th Edition):

Zheng, Yang. “Size-Dependent Cutoff Methods for Molecular Dynamics</h1>.” 2006. Web. 22 Oct 2019.

Vancouver:

Zheng Y. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2006. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/zp38w952r2c.

Council of Science Editors:

Zheng Y. Size-Dependent Cutoff Methods for Molecular Dynamics</h1>. [Masters Thesis]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/zp38w952r2c


University of Notre Dame

24. Christopher Joseph Fennell. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.

Degree: PhD, Chemistry and Biochemistry, 2006, University of Notre Dame

  This dissertation comprises a body of research in the field of classical molecular simulations, with particular emphasis placed on the proper depiction of water.… (more)

Subjects/Keywords: molecular dynamics; computer simulations; water; ice polymorphs; electrostatic corrections

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APA (6th Edition):

Fennell, C. J. (2006). Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/fx719k4450v

Chicago Manual of Style (16th Edition):

Fennell, Christopher Joseph. “Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.” 2006. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/fx719k4450v.

MLA Handbook (7th Edition):

Fennell, Christopher Joseph. “Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>.” 2006. Web. 22 Oct 2019.

Vancouver:

Fennell CJ. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2006. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/fx719k4450v.

Council of Science Editors:

Fennell CJ. Development of Molecular Dynamics Techniques for the Study of Water and Biochemical Systems</h1>. [Doctoral Dissertation]. University of Notre Dame; 2006. Available from: https://curate.nd.edu/show/fx719k4450v


University of Notre Dame

25. Ashley Elizabeth Ferraro. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.

Degree: MS, Chemistry and Biochemistry, 2012, University of Notre Dame

  With the increasing strength of computational resources, computational drug design methodologies have been used as tools in the identification of lead molecules for drug… (more)

Subjects/Keywords: T-ALL; MM/PBSA; selectie binders; homology modeling; docking; molecular dynamics; SAHM; small molecule antagonists; peptide antagonists

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APA (6th Edition):

Ferraro, A. E. (2012). The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. (Masters Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/5x21td98j1p

Chicago Manual of Style (16th Edition):

Ferraro, Ashley Elizabeth. “The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.” 2012. Masters Thesis, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/5x21td98j1p.

MLA Handbook (7th Edition):

Ferraro, Ashley Elizabeth. “The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>.” 2012. Web. 22 Oct 2019.

Vancouver:

Ferraro AE. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. [Internet] [Masters thesis]. University of Notre Dame; 2012. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/5x21td98j1p.

Council of Science Editors:

Ferraro AE. The Use of Computational Methods to Develop Selective Antagonists Targeting the Mammalian Notch1-Notch4 Homologs</h1>. [Masters Thesis]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/5x21td98j1p


Georgia Tech

26. Tauer, Anthony Philip. Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems.

Degree: MS, Chemistry and Biochemistry, 2005, Georgia Tech

 The study of noncovalent interactions between aromatic rings and various functional groups is a very popular topic in current computational chemistry. The research presented in… (more)

Subjects/Keywords: Symmetry-adapted perturbation theory; Perturbation (Quantum dynamics); Molecular dynamics; Molecular association; Electronic structure; Biomolecules

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APA (6th Edition):

Tauer, A. P. (2005). Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/7573

Chicago Manual of Style (16th Edition):

Tauer, Anthony Philip. “Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems.” 2005. Masters Thesis, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/7573.

MLA Handbook (7th Edition):

Tauer, Anthony Philip. “Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems.” 2005. Web. 22 Oct 2019.

Vancouver:

Tauer AP. Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems. [Internet] [Masters thesis]. Georgia Tech; 2005. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/7573.

Council of Science Editors:

Tauer AP. Theoretical Investigations of Pi-Pi and Sulfur-Pi Interactions and their Roles in Biomolecular Systems. [Masters Thesis]. Georgia Tech; 2005. Available from: http://hdl.handle.net/1853/7573

27. Ozer, Gungor. Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.

Degree: PhD, Chemistry and Biochemistry, 2011, Georgia Tech

 In this thesis, we have advanced a set of distinct bioinformatic and computational tools to address the structure and function of proteins. Using data mining… (more)

Subjects/Keywords: Adaptive steered molecular dynamics; Neuropeptide; Proteins Analysis; Proteins Structure; Algorithms; Proteins Denaturation; Molecular dynamics

…5.2.3 Adaptive steered molecular dynamics of the unfolding of neuropeptide Y… …68 Potentials of mean force obtained using steered molecular dynamics is dominated by the… …steered molecular dynamics converge with significantly fewer trajectories . 78 The folding and… …82 5.3.2 5.3.3 5.3.4 VI ADAPTIVE STEERED MOLECULAR DYNAMICS OF THE LONGDISTANCE UNFOLDING… …steered molecular dynamics of the unfolding of porcine YY and its mutants… 

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APA (6th Edition):

Ozer, G. (2011). Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/39577

Chicago Manual of Style (16th Edition):

Ozer, Gungor. “Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.” 2011. Doctoral Dissertation, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/39577.

MLA Handbook (7th Edition):

Ozer, Gungor. “Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.” 2011. Web. 22 Oct 2019.

Vancouver:

Ozer G. Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. [Internet] [Doctoral dissertation]. Georgia Tech; 2011. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/39577.

Council of Science Editors:

Ozer G. Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. [Doctoral Dissertation]. Georgia Tech; 2011. Available from: http://hdl.handle.net/1853/39577


Seton Hall University

28. Dwyer, Patrick J. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.

Degree: PhD, Chemistry and Biochemistry, 2015, Seton Hall University

  Phthalocyanines (Pc) have gained intense research attention in many diverse application areas due to their highly tunable electronic and structural properties through modification of… (more)

Subjects/Keywords: Phthalocyanine; Density Functional Theory; Molecular Dynamics; Dye Densitized Solar Cell; Charge Transport; Electronic Structure; DFT; MD; CHARMM; Forcefield; Materials Chemistry; Physical Chemistry

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APA (6th Edition):

Dwyer, P. J. (2015). From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. (Doctoral Dissertation). Seton Hall University. Retrieved from http://scholarship.shu.edu/dissertations/2122

Chicago Manual of Style (16th Edition):

Dwyer, Patrick J. “From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.” 2015. Doctoral Dissertation, Seton Hall University. Accessed October 22, 2019. http://scholarship.shu.edu/dissertations/2122.

MLA Handbook (7th Edition):

Dwyer, Patrick J. “From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.” 2015. Web. 22 Oct 2019.

Vancouver:

Dwyer PJ. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. [Internet] [Doctoral dissertation]. Seton Hall University; 2015. [cited 2019 Oct 22]. Available from: http://scholarship.shu.edu/dissertations/2122.

Council of Science Editors:

Dwyer PJ. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. [Doctoral Dissertation]. Seton Hall University; 2015. Available from: http://scholarship.shu.edu/dissertations/2122


Georgia Tech

29. Gonzalez, Jose Ignacio. Quantum Optoelectronics: Nanoscale Transport in a New Light.

Degree: PhD, Chemistry and Biochemistry, 2006, Georgia Tech

 Common to molecular electronics studies, nanoscale break junctions created through electromigration also naturally produce electroluminescent arrays of individual gold nanoclusters spanning the electrodes. Due to… (more)

Subjects/Keywords: Inelastic electron tunneling; Single molecule; Electroluminescence; Molecular electronics; Nanoscale charge transport; Dynamics

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APA (6th Edition):

Gonzalez, J. I. (2006). Quantum Optoelectronics: Nanoscale Transport in a New Light. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/10521

Chicago Manual of Style (16th Edition):

Gonzalez, Jose Ignacio. “Quantum Optoelectronics: Nanoscale Transport in a New Light.” 2006. Doctoral Dissertation, Georgia Tech. Accessed October 22, 2019. http://hdl.handle.net/1853/10521.

MLA Handbook (7th Edition):

Gonzalez, Jose Ignacio. “Quantum Optoelectronics: Nanoscale Transport in a New Light.” 2006. Web. 22 Oct 2019.

Vancouver:

Gonzalez JI. Quantum Optoelectronics: Nanoscale Transport in a New Light. [Internet] [Doctoral dissertation]. Georgia Tech; 2006. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1853/10521.

Council of Science Editors:

Gonzalez JI. Quantum Optoelectronics: Nanoscale Transport in a New Light. [Doctoral Dissertation]. Georgia Tech; 2006. Available from: http://hdl.handle.net/1853/10521


University of Notre Dame

30. Lauren L O'Neil. Base Flipping: Detection, Structures and Energetics</h1>.

Degree: PhD, Chemistry and Biochemistry, 2008, University of Notre Dame

  Base flipping is the movement of a DNA base from an intrahelical, base stacked position to an extrahelical, solvent exposed position. As there are… (more)

Subjects/Keywords: potential of mean force; base flipping; molecular dynamics; DNA; fluorescence detection

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APA (6th Edition):

O'Neil, L. L. (2008). Base Flipping: Detection, Structures and Energetics</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/9306sx63d8n

Chicago Manual of Style (16th Edition):

O'Neil, Lauren L. “Base Flipping: Detection, Structures and Energetics</h1>.” 2008. Doctoral Dissertation, University of Notre Dame. Accessed October 22, 2019. https://curate.nd.edu/show/9306sx63d8n.

MLA Handbook (7th Edition):

O'Neil, Lauren L. “Base Flipping: Detection, Structures and Energetics</h1>.” 2008. Web. 22 Oct 2019.

Vancouver:

O'Neil LL. Base Flipping: Detection, Structures and Energetics</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2008. [cited 2019 Oct 22]. Available from: https://curate.nd.edu/show/9306sx63d8n.

Council of Science Editors:

O'Neil LL. Base Flipping: Detection, Structures and Energetics</h1>. [Doctoral Dissertation]. University of Notre Dame; 2008. Available from: https://curate.nd.edu/show/9306sx63d8n

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