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You searched for subject:(Umbrella Sampling). Showing records 1 – 24 of 24 total matches.

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University of Vienna

1. Hasnain, Jaffar. Enhanced window sampling using CUDA enabled devices.

Degree: 2010, University of Vienna

Diese Masterarbeit untersucht die Anwendbarkeit von CUDA Graphikkarten in mod- ernen Physik Simulationen. Zwei bestehende CUDA Projekte, die man auf der NVIDIA Website finden kann,… (more)

Subjects/Keywords: 30.30 Naturwissenschaften in Beziehung zu anderen Fachgebieten; GPGPU / Bond Order / Umbrella Sampling / CUDA / Nukleation; GPGPU / Bond Order / Umbrella Sampling / CUDA / Nucleation

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APA (6th Edition):

Hasnain, J. (2010). Enhanced window sampling using CUDA enabled devices. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/8316/

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):

Hasnain, Jaffar. “Enhanced window sampling using CUDA enabled devices.” 2010. Thesis, University of Vienna. Accessed May 08, 2021. http://othes.univie.ac.at/8316/.

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

MLA Handbook (7th Edition):

Hasnain, Jaffar. “Enhanced window sampling using CUDA enabled devices.” 2010. Web. 08 May 2021.

Vancouver:

Hasnain J. Enhanced window sampling using CUDA enabled devices. [Internet] [Thesis]. University of Vienna; 2010. [cited 2021 May 08]. Available from: http://othes.univie.ac.at/8316/.

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

Council of Science Editors:

Hasnain J. Enhanced window sampling using CUDA enabled devices. [Thesis]. University of Vienna; 2010. Available from: http://othes.univie.ac.at/8316/

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


University of California – San Francisco

2. Tremont, Monica. Multiscale models for microtubule assembly and cytoplasmic crowding.

Degree: Biophysics, 2013, University of California – San Francisco

 Here I describe my work in developing a computer-modeling platform for simulating cellular organization and kinetics in a more realistic fashion than other existing technologies,… (more)

Subjects/Keywords: Biophysics; coarse-grain modeling; cytoplasmic crowding; microtubules; multiscale modeling; umbrella sampling

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APA (6th Edition):

Tremont, M. (2013). Multiscale models for microtubule assembly and cytoplasmic crowding. (Thesis). University of California – San Francisco. Retrieved from http://www.escholarship.org/uc/item/3t04g418

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):

Tremont, Monica. “Multiscale models for microtubule assembly and cytoplasmic crowding.” 2013. Thesis, University of California – San Francisco. Accessed May 08, 2021. http://www.escholarship.org/uc/item/3t04g418.

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

MLA Handbook (7th Edition):

Tremont, Monica. “Multiscale models for microtubule assembly and cytoplasmic crowding.” 2013. Web. 08 May 2021.

Vancouver:

Tremont M. Multiscale models for microtubule assembly and cytoplasmic crowding. [Internet] [Thesis]. University of California – San Francisco; 2013. [cited 2021 May 08]. Available from: http://www.escholarship.org/uc/item/3t04g418.

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

Council of Science Editors:

Tremont M. Multiscale models for microtubule assembly and cytoplasmic crowding. [Thesis]. University of California – San Francisco; 2013. Available from: http://www.escholarship.org/uc/item/3t04g418

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


Wayne State University

3. Walimuni Dewage, Sajeewa. Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes.

Degree: PhD, Chemistry, 2015, Wayne State University

  This thesis describes analyses performed on three enzyme systems. Chapter 2, 3, and 4 involve studies carried out on the GatCAB enzyme of H.… (more)

Subjects/Keywords: Docking; Enzymes; Molecular dynamics; QM/MM; Umbrella sampling; Weighted histogram analysis method; Chemistry; Physical Chemistry

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APA (6th Edition):

Walimuni Dewage, S. (2015). Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes. (Doctoral Dissertation). Wayne State University. Retrieved from https://digitalcommons.wayne.edu/oa_dissertations/1173

Chicago Manual of Style (16th Edition):

Walimuni Dewage, Sajeewa. “Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes.” 2015. Doctoral Dissertation, Wayne State University. Accessed May 08, 2021. https://digitalcommons.wayne.edu/oa_dissertations/1173.

MLA Handbook (7th Edition):

Walimuni Dewage, Sajeewa. “Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes.” 2015. Web. 08 May 2021.

Vancouver:

Walimuni Dewage S. Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes. [Internet] [Doctoral dissertation]. Wayne State University; 2015. [cited 2021 May 08]. Available from: https://digitalcommons.wayne.edu/oa_dissertations/1173.

Council of Science Editors:

Walimuni Dewage S. Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes. [Doctoral Dissertation]. Wayne State University; 2015. Available from: https://digitalcommons.wayne.edu/oa_dissertations/1173


Clemson University

4. Brice, Allyn. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.

Degree: PhD, Physical Chemistry, 2011, Clemson University

  Glycosylase enzymes initiate the process of base excision repair (BER) in order to prevent the irreversible modification of the genome. In the BER process… (more)

Subjects/Keywords: Base Flipping; CHARMM; Generalized Born; Glycosylase; MM/PBSA; Umbrella Sampling; Physical Chemistry

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APA (6th Edition):

Brice, A. (2011). A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. (Doctoral Dissertation). Clemson University. Retrieved from https://tigerprints.clemson.edu/all_dissertations/845

Chicago Manual of Style (16th Edition):

Brice, Allyn. “A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.” 2011. Doctoral Dissertation, Clemson University. Accessed May 08, 2021. https://tigerprints.clemson.edu/all_dissertations/845.

MLA Handbook (7th Edition):

Brice, Allyn. “A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION.” 2011. Web. 08 May 2021.

Vancouver:

Brice A. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. [Internet] [Doctoral dissertation]. Clemson University; 2011. [cited 2021 May 08]. Available from: https://tigerprints.clemson.edu/all_dissertations/845.

Council of Science Editors:

Brice A. A THEORETICAL INVESTIGATION EXAMINING DNA CONFORMATIONAL CHANGES AND THEIR EFFECTS ON GLYCOSYLASE FUNCTION. [Doctoral Dissertation]. Clemson University; 2011. Available from: https://tigerprints.clemson.edu/all_dissertations/845

5. Broom, Robert Aron. Computational Design of Protein Structure and Prediction of Ligand Binding.

Degree: 2016, University of Waterloo

 Proteins perform a tremendous array of finely-tuned functions which are not only critical in living organisms, but can be used for industrial and medical purposes.… (more)

Subjects/Keywords: protein engineering; protein design; ligand binding; evolution; symmetry; molecular dynamics; umbrella sampling; metadynamics

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APA (6th Edition):

Broom, R. A. (2016). Computational Design of Protein Structure and Prediction of Ligand Binding. (Thesis). University of Waterloo. Retrieved from http://hdl.handle.net/10012/10668

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):

Broom, Robert Aron. “Computational Design of Protein Structure and Prediction of Ligand Binding.” 2016. Thesis, University of Waterloo. Accessed May 08, 2021. http://hdl.handle.net/10012/10668.

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

MLA Handbook (7th Edition):

Broom, Robert Aron. “Computational Design of Protein Structure and Prediction of Ligand Binding.” 2016. Web. 08 May 2021.

Vancouver:

Broom RA. Computational Design of Protein Structure and Prediction of Ligand Binding. [Internet] [Thesis]. University of Waterloo; 2016. [cited 2021 May 08]. Available from: http://hdl.handle.net/10012/10668.

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

Council of Science Editors:

Broom RA. Computational Design of Protein Structure and Prediction of Ligand Binding. [Thesis]. University of Waterloo; 2016. Available from: http://hdl.handle.net/10012/10668

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


Virginia Tech

6. Fergusson, Austin David. Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation.

Degree: MS, Engineering Mechanics, 2014, Virginia Tech

 Life is soft. From the fluid-like structure of lipid bilayers to the flexible folding of proteins, the realm of nanoscale soft matter is a complex… (more)

Subjects/Keywords: lipid bilayer; elastin; resilin; inverse temperature transition; umbrella sampling; potential of mean force

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APA (6th Edition):

Fergusson, A. D. (2014). Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation. (Masters Thesis). Virginia Tech. Retrieved from http://hdl.handle.net/10919/50500

Chicago Manual of Style (16th Edition):

Fergusson, Austin David. “Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation.” 2014. Masters Thesis, Virginia Tech. Accessed May 08, 2021. http://hdl.handle.net/10919/50500.

MLA Handbook (7th Edition):

Fergusson, Austin David. “Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation.” 2014. Web. 08 May 2021.

Vancouver:

Fergusson AD. Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation. [Internet] [Masters thesis]. Virginia Tech; 2014. [cited 2021 May 08]. Available from: http://hdl.handle.net/10919/50500.

Council of Science Editors:

Fergusson AD. Non-equilibrium Dynamics of Nanoscale Soft Matter Deformation. [Masters Thesis]. Virginia Tech; 2014. Available from: http://hdl.handle.net/10919/50500


University of Iowa

7. Ramadugu, Sai Kumar. Carbohydrate-protein interactions: structure, dynamics and free energy calculations.

Degree: PhD, Chemistry, 2013, University of Iowa

  The current thesis presents work on the structure and dynamics of oligosaccharides and polysaccharides as well as the free energetics of carbohydrate-protein interactions. By… (more)

Subjects/Keywords: Asialoglycoprotein Receptor; Cyanovirn-N and Dimannose; Molecular Dynamics Simulations; Sugar Water Interactions; Thermodynamic Integration; Umbrella Sampling; Chemistry

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APA (6th Edition):

Ramadugu, S. K. (2013). Carbohydrate-protein interactions: structure, dynamics and free energy calculations. (Doctoral Dissertation). University of Iowa. Retrieved from https://ir.uiowa.edu/etd/1731

Chicago Manual of Style (16th Edition):

Ramadugu, Sai Kumar. “Carbohydrate-protein interactions: structure, dynamics and free energy calculations.” 2013. Doctoral Dissertation, University of Iowa. Accessed May 08, 2021. https://ir.uiowa.edu/etd/1731.

MLA Handbook (7th Edition):

Ramadugu, Sai Kumar. “Carbohydrate-protein interactions: structure, dynamics and free energy calculations.” 2013. Web. 08 May 2021.

Vancouver:

Ramadugu SK. Carbohydrate-protein interactions: structure, dynamics and free energy calculations. [Internet] [Doctoral dissertation]. University of Iowa; 2013. [cited 2021 May 08]. Available from: https://ir.uiowa.edu/etd/1731.

Council of Science Editors:

Ramadugu SK. Carbohydrate-protein interactions: structure, dynamics and free energy calculations. [Doctoral Dissertation]. University of Iowa; 2013. Available from: https://ir.uiowa.edu/etd/1731


Brigham Young University

8. Bush, Derek B. A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays.

Degree: PhD, 2017, Brigham Young University

 Antibody microarrays constitute a next-generation sensing platform that has the potential to revolutionize the way that molecular detection is conducted in many scientific fields. Unfortunately,… (more)

Subjects/Keywords: antibody; antigen; coarse-grain; ligand binding; molecular simulation; microarray; protein stability; umbrella sampling; replica exchange; lysozyme; hemagglutinin; Chemical Engineering

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APA (6th Edition):

Bush, D. B. (2017). A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays. (Doctoral Dissertation). Brigham Young University. Retrieved from https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=7631&context=etd

Chicago Manual of Style (16th Edition):

Bush, Derek B. “A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays.” 2017. Doctoral Dissertation, Brigham Young University. Accessed May 08, 2021. https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=7631&context=etd.

MLA Handbook (7th Edition):

Bush, Derek B. “A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays.” 2017. Web. 08 May 2021.

Vancouver:

Bush DB. A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays. [Internet] [Doctoral dissertation]. Brigham Young University; 2017. [cited 2021 May 08]. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=7631&context=etd.

Council of Science Editors:

Bush DB. A Molecular Simulation Study of Antibody-Antigen Interactions on Surfaces for the Rational Design of Next-Generation Antibody Microarrays. [Doctoral Dissertation]. Brigham Young University; 2017. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=7631&context=etd

9. Jaques, Ygor Moraes. Estabilidade estrutural e energética de nanotubos de difenilalanina.

Degree: 2013, Brazil

Orientador: Eudes Eterno Fileti

Dissertação (mestrado) - Universidade Federal do ABC. Programa de Pós-Graduação em Nanociências e Materiais Avançados, 2013

Advisors/Committee Members: Fileti, Eudes Eterno, Miranda, Caetano Rodrigues.

Subjects/Keywords: DINÂMICA MOLECULAR; NANOTUBOS DE DIFENILALANINA; UMBRELLA SAMPLING; PROGRAMA DE PÓS-GRADUAÇÃO EM NANOCIÊNCIAS E MATERIAIS AVANÇADOS - UFABC

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APA (6th Edition):

Jaques, Y. M. (2013). Estabilidade estrutural e energética de nanotubos de difenilalanina. (Masters Thesis). Brazil. Retrieved from http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48223

Chicago Manual of Style (16th Edition):

Jaques, Ygor Moraes. “Estabilidade estrutural e energética de nanotubos de difenilalanina.” 2013. Masters Thesis, Brazil. Accessed May 08, 2021. http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48223.

MLA Handbook (7th Edition):

Jaques, Ygor Moraes. “Estabilidade estrutural e energética de nanotubos de difenilalanina.” 2013. Web. 08 May 2021.

Vancouver:

Jaques YM. Estabilidade estrutural e energética de nanotubos de difenilalanina. [Internet] [Masters thesis]. Brazil; 2013. [cited 2021 May 08]. Available from: http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48223.

Council of Science Editors:

Jaques YM. Estabilidade estrutural e energética de nanotubos de difenilalanina. [Masters Thesis]. Brazil; 2013. Available from: http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48223

10. Maciel, Cleiton Domingos. Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono.

Degree: 2013, Brazil

Orientador: Eudes Eterno Fileti

Tese (doutorado) - Universidade Federal do ABC. Programa de Pós-Graduação em Nanociências e Materiais Avançados, 2013

Advisors/Committee Members: Fileti, Eudes Eterno, Homem-de-Mello, Paula, Coutinho Neto, Maurício Domingues, Tada, Dayane Batista, Costa, Luciano Tavares.

Subjects/Keywords: Fullerenos; Hidrofobicidade; Líquidos iónicos; UMBRELLA SAMPLING; DINÂMICA MOLECULAR; PROGRAMA DE PÓS-GRADUAÇÃO EM NANOCIÊNCIAS E MATERIAIS AVANÇADOS - UFABC

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APA (6th Edition):

Maciel, C. D. (2013). Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono. (Doctoral Dissertation). Brazil. Retrieved from http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48224

Chicago Manual of Style (16th Edition):

Maciel, Cleiton Domingos. “Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono.” 2013. Doctoral Dissertation, Brazil. Accessed May 08, 2021. http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48224.

MLA Handbook (7th Edition):

Maciel, Cleiton Domingos. “Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono.” 2013. Web. 08 May 2021.

Vancouver:

Maciel CD. Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono. [Internet] [Doctoral dissertation]. Brazil; 2013. [cited 2021 May 08]. Available from: http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48224.

Council of Science Editors:

Maciel CD. Estudo computacional da termodinâmica de solvatação de materiais baseados em carbono. [Doctoral Dissertation]. Brazil; 2013. Available from: http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=48224

11. Guerra, Mirian Elisa Rodrigues. Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular.

Degree: 2019, Universidade Estadual Paulista (UNESP)

Submitted by Mirian Elisa Rodrigues Guerra ([email protected]) on 2019-06-05T01:48:43Z No. of bitstreams: 1 tese_Mirian_corrigida.pdf: 4824801 bytes, checksum: 58b825a990334e95a82a8877cede39ae (MD5)

Rejected by Elza Mitiko Sato null… (more)

Subjects/Keywords: Biofísica molecular; Anandamida; Pressão lateral; Dinâmica molecular; Umbrella sampling; Molecular biophysics; Anandamide; AEA; Lateral pressure; Molecular dynamics

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APA (6th Edition):

Guerra, M. E. R. (2019). Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular. (Doctoral Dissertation). Universidade Estadual Paulista (UNESP). Retrieved from http://hdl.handle.net/11449/182231

Chicago Manual of Style (16th Edition):

Guerra, Mirian Elisa Rodrigues. “Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular.” 2019. Doctoral Dissertation, Universidade Estadual Paulista (UNESP). Accessed May 08, 2021. http://hdl.handle.net/11449/182231.

MLA Handbook (7th Edition):

Guerra, Mirian Elisa Rodrigues. “Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular.” 2019. Web. 08 May 2021.

Vancouver:

Guerra MER. Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular. [Internet] [Doctoral dissertation]. Universidade Estadual Paulista (UNESP); 2019. [cited 2021 May 08]. Available from: http://hdl.handle.net/11449/182231.

Council of Science Editors:

Guerra MER. Investigação do modo de ação independente de receptores do endocanabinóide anandamida por dinâmica molecular. [Doctoral Dissertation]. Universidade Estadual Paulista (UNESP); 2019. Available from: http://hdl.handle.net/11449/182231

12. Sousa Neto, Lourival Rodrigues de. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato.

Degree: 2018, Federal University of Uberlândia

CAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

O presente trabalho consiste na Parametrização e validação da quitosana no campo de força OPLS-AA… (more)

Subjects/Keywords: CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA::FISICO-QUIMICA::QUIMICA TEORICA; Parametrização; Validação; Quitosana; Dinâmica molecular; Umbrella Sampling; Adsorção; Fosfato; Hiperfosfatemia; Parameterization; Validation; Chitosan; Molecular Dynamics; Umbrella Sampling; Adsorption; Phosphate; Hyperphosphatemia; Química; Quitina

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APA (6th Edition):

Sousa Neto, L. R. d. (2018). Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. (Masters Thesis). Federal University of Uberlândia. Retrieved from SOUSA NETO, Lourival Rodrigues de. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. 2018. 125 f. Dissertação (Mestrado em Química) - Universidade Federal de Uberlândia, Uberlândia, 2018. Disponível em: http://dx.doi.org/10.14393/ufu.di.2018.1173 ; https://repositorio.ufu.br/handle/123456789/22645 ; http://dx.doi.org/10.14393/ufu.di.2018.1173

Chicago Manual of Style (16th Edition):

Sousa Neto, Lourival Rodrigues de. “Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato.” 2018. Masters Thesis, Federal University of Uberlândia. Accessed May 08, 2021. SOUSA NETO, Lourival Rodrigues de. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. 2018. 125 f. Dissertação (Mestrado em Química) - Universidade Federal de Uberlândia, Uberlândia, 2018. Disponível em: http://dx.doi.org/10.14393/ufu.di.2018.1173 ; https://repositorio.ufu.br/handle/123456789/22645 ; http://dx.doi.org/10.14393/ufu.di.2018.1173.

MLA Handbook (7th Edition):

Sousa Neto, Lourival Rodrigues de. “Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato.” 2018. Web. 08 May 2021.

Vancouver:

Sousa Neto LRd. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. [Internet] [Masters thesis]. Federal University of Uberlândia; 2018. [cited 2021 May 08]. Available from: SOUSA NETO, Lourival Rodrigues de. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. 2018. 125 f. Dissertação (Mestrado em Química) - Universidade Federal de Uberlândia, Uberlândia, 2018. Disponível em: http://dx.doi.org/10.14393/ufu.di.2018.1173 ; https://repositorio.ufu.br/handle/123456789/22645 ; http://dx.doi.org/10.14393/ufu.di.2018.1173.

Council of Science Editors:

Sousa Neto LRd. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. [Masters Thesis]. Federal University of Uberlândia; 2018. Available from: SOUSA NETO, Lourival Rodrigues de. Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfato. 2018. 125 f. Dissertação (Mestrado em Química) - Universidade Federal de Uberlândia, Uberlândia, 2018. Disponível em: http://dx.doi.org/10.14393/ufu.di.2018.1173 ; https://repositorio.ufu.br/handle/123456789/22645 ; http://dx.doi.org/10.14393/ufu.di.2018.1173

13. LIM SONGLEN GERALDINE. A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS.

Degree: 2015, National University of Singapore

Subjects/Keywords: Molecular dynamics; ionic liquids; biological membrane; lipid bilayer; antimicrobial; umbrella sampling

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APA (6th Edition):

GERALDINE, L. S. (2015). A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS. (Thesis). National University of Singapore. Retrieved from http://scholarbank.nus.edu.sg/handle/10635/122864

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):

GERALDINE, LIM SONGLEN. “A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS.” 2015. Thesis, National University of Singapore. Accessed May 08, 2021. http://scholarbank.nus.edu.sg/handle/10635/122864.

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

MLA Handbook (7th Edition):

GERALDINE, LIM SONGLEN. “A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS.” 2015. Web. 08 May 2021.

Vancouver:

GERALDINE LS. A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS. [Internet] [Thesis]. National University of Singapore; 2015. [cited 2021 May 08]. Available from: http://scholarbank.nus.edu.sg/handle/10635/122864.

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

Council of Science Editors:

GERALDINE LS. A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF IONIC LIQUIDS ON BACTERIAL CELL SURFACES AND RELATED ANTIMICROBIAL EFFECTS. [Thesis]. National University of Singapore; 2015. Available from: http://scholarbank.nus.edu.sg/handle/10635/122864

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


University of Minnesota

14. Mews, Jorge Estevez. Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution.

Degree: PhD, Physics, 2009, University of Minnesota

 Chloroform (CHCl3) is a volatile liquid, which has a rather slow rate of decomposition in ground water. It is a known carcinogen and one of… (more)

Subjects/Keywords: ab-initio; Computational; Free energy perturbation; Modeling; Solution-phase; Umbrella sampling; Physics

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APA (6th Edition):

Mews, J. E. (2009). Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution. (Doctoral Dissertation). University of Minnesota. Retrieved from http://purl.umn.edu/57545

Chicago Manual of Style (16th Edition):

Mews, Jorge Estevez. “Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution.” 2009. Doctoral Dissertation, University of Minnesota. Accessed May 08, 2021. http://purl.umn.edu/57545.

MLA Handbook (7th Edition):

Mews, Jorge Estevez. “Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution.” 2009. Web. 08 May 2021.

Vancouver:

Mews JE. Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution. [Internet] [Doctoral dissertation]. University of Minnesota; 2009. [cited 2021 May 08]. Available from: http://purl.umn.edu/57545.

Council of Science Editors:

Mews JE. Comprehensive study of the chemical reactions resulting from the decomposition of chloroform in alkaline aqueous solution. [Doctoral Dissertation]. University of Minnesota; 2009. Available from: http://purl.umn.edu/57545

15. Gupta, Unmukt. Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces.

Degree: M.S., Chemical Engineering, Chemical Engineering, 2017, Cornell University

 Using Molecular Dynamics simulations to explicitly model fluid molecules, we study the effect of solvent wetting on the behavior of polyhedral nanoparticles at a fluid-fluid… (more)

Subjects/Keywords: Free energy; Interface; Umbrella sampling; Molecular Dynamics; Self Assembly; nanoparticle; Chemical engineering

…NP, we perform Umbrella Sampling [29] simulations to estimate the underlying Free… …Umbrella Sampling technique. The vertical position of the NP is decoupled from such calculation… …distance between two NPs using umbrella sampling (by adding a biasing harmonic potential… …sampling techniques, we mapped the orientational and positional FE function for a cubic NP. In… 

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APA (6th Edition):

Gupta, U. (2017). Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces. (Masters Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/47746

Chicago Manual of Style (16th Edition):

Gupta, Unmukt. “Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces.” 2017. Masters Thesis, Cornell University. Accessed May 08, 2021. http://hdl.handle.net/1813/47746.

MLA Handbook (7th Edition):

Gupta, Unmukt. “Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces.” 2017. Web. 08 May 2021.

Vancouver:

Gupta U. Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces. [Internet] [Masters thesis]. Cornell University; 2017. [cited 2021 May 08]. Available from: http://hdl.handle.net/1813/47746.

Council of Science Editors:

Gupta U. Modeling the Orientational and Positional Behavior of Polyhedral Nanoparticles at Fluid-Fluid Interfaces. [Masters Thesis]. Cornell University; 2017. Available from: http://hdl.handle.net/1813/47746


ETH Zürich

16. Oborský, Pavel. Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations.

Degree: 2018, ETH Zürich

 Molecular dynamics (MD) simulations play nowadays an increasingly important role in many areas of biology, chemistry and physics. Growing computational power and ongoing advances in… (more)

Subjects/Keywords: Molecular dynamics; Replica exchange; saccharides; Lipid bilayer; CYCLOHEXANE AND DERIVATIVES (ALICYCLIC HYDROCARBONS); conformational scanning; glycerol-1-monopalmitate; Local elevation; Umbrella sampling; LewisX; DISACCHARIDE (BIOCHEMIE); Glycosidic bond; info:eu-repo/classification/ddc/540; Chemistry

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

APA (6th Edition):

Oborský, P. (2018). Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations. (Doctoral Dissertation). ETH Zürich. Retrieved from http://hdl.handle.net/20.500.11850/242722

Chicago Manual of Style (16th Edition):

Oborský, Pavel. “Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations.” 2018. Doctoral Dissertation, ETH Zürich. Accessed May 08, 2021. http://hdl.handle.net/20.500.11850/242722.

MLA Handbook (7th Edition):

Oborský, Pavel. “Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations.” 2018. Web. 08 May 2021.

Vancouver:

Oborský P. Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations. [Internet] [Doctoral dissertation]. ETH Zürich; 2018. [cited 2021 May 08]. Available from: http://hdl.handle.net/20.500.11850/242722.

Council of Science Editors:

Oborský P. Conformational Properties of Specific Biomolecular Systems Investigated Using Molecular Dynamics Simulations. [Doctoral Dissertation]. ETH Zürich; 2018. Available from: http://hdl.handle.net/20.500.11850/242722

17. Sun, Li. Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations.

Degree: PhD, Natural Sciences, 2017, Rice University

 Many proteins have force-related functions, such as force transducers and force sensors. Experimental efforts, such as protein structure determination, mutagenesis studies, single-molecule force experiments, fluorescent… (more)

Subjects/Keywords: Proteins; Molecular dynamics; Free energy landscape; Umbrella sampling; Force-induced unfolding; Vinculin activation

…3.1 39 Trajectories and parameters used for umbrella sampling at no pulling force… …Umbrella sampling simulations are performed on D1−VBS3 four umbrella coordinates: the number of… …Trajectories and parameters used for umbrella sampling at 10 pN pulling force. The umbrella potential… …while much computer time is wasted on sampling stable states. Umbrella sampling effectively… …addresses this issue. With umbrella sampling, umbrella potentials (e.g. harmonic potentials… 

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APA (6th Edition):

Sun, L. (2017). Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105550

Chicago Manual of Style (16th Edition):

Sun, Li. “Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations.” 2017. Doctoral Dissertation, Rice University. Accessed May 08, 2021. http://hdl.handle.net/1911/105550.

MLA Handbook (7th Edition):

Sun, Li. “Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations.” 2017. Web. 08 May 2021.

Vancouver:

Sun L. Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations. [Internet] [Doctoral dissertation]. Rice University; 2017. [cited 2021 May 08]. Available from: http://hdl.handle.net/1911/105550.

Council of Science Editors:

Sun L. Probing Mechanical Properties of Proteins by Molecular Dynamics Simulations. [Doctoral Dissertation]. Rice University; 2017. Available from: http://hdl.handle.net/1911/105550


Louisiana State University

18. Nellas, Ricky Bendanillo. Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms.

Degree: PhD, Chemistry, 2009, Louisiana State University

 For over a century, nucleation for all systems was thought simplistically to be a process that advances through the formation of critical clusters with a… (more)

Subjects/Keywords: umbrella sampling; histogram reweighting; CNT; nonane; 1-alcohol; water; Mars; 4D; ternary nucleation; binary nucleation; AVUS-HR; Monte Carlo; avbmc

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APA (6th Edition):

Nellas, R. B. (2009). Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-01122010-163908 ; https://digitalcommons.lsu.edu/gradschool_dissertations/930

Chicago Manual of Style (16th Edition):

Nellas, Ricky Bendanillo. “Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms.” 2009. Doctoral Dissertation, Louisiana State University. Accessed May 08, 2021. etd-01122010-163908 ; https://digitalcommons.lsu.edu/gradschool_dissertations/930.

MLA Handbook (7th Edition):

Nellas, Ricky Bendanillo. “Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms.” 2009. Web. 08 May 2021.

Vancouver:

Nellas RB. Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms. [Internet] [Doctoral dissertation]. Louisiana State University; 2009. [cited 2021 May 08]. Available from: etd-01122010-163908 ; https://digitalcommons.lsu.edu/gradschool_dissertations/930.

Council of Science Editors:

Nellas RB. Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms. [Doctoral Dissertation]. Louisiana State University; 2009. Available from: etd-01122010-163908 ; https://digitalcommons.lsu.edu/gradschool_dissertations/930

19. Karozis, Stelios. Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης.

Degree: 2017, University of Crete (UOC); Πανεπιστήμιο Κρήτης

 The present thesis focused on the use of advanced molecular simulation techniques for the theoretical study of structural characteristics of different nanostructured systems as well… (more)

Subjects/Keywords: Μοριακή δυναμική; Προσομοίωση Monte Carlo; Πορώδη υλικά; Βιολογικές μεμβράνες; Μεταφορά μάζας / Διάχυση; Μέθοδος Δειγματοληψίας Κάλυψης; Molecular dynamics; Monte Carlo atomistic simulation; Porous materials; Biological membranes; Mass transfer / Diffusion; Umbrella Sampling method

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APA (6th Edition):

Karozis, S. (2017). Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης. (Thesis). University of Crete (UOC); Πανεπιστήμιο Κρήτης. Retrieved from http://hdl.handle.net/10442/hedi/41141

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):

Karozis, Stelios. “Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης.” 2017. Thesis, University of Crete (UOC); Πανεπιστήμιο Κρήτης. Accessed May 08, 2021. http://hdl.handle.net/10442/hedi/41141.

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

MLA Handbook (7th Edition):

Karozis, Stelios. “Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης.” 2017. Web. 08 May 2021.

Vancouver:

Karozis S. Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης. [Internet] [Thesis]. University of Crete (UOC); Πανεπιστήμιο Κρήτης; 2017. [cited 2021 May 08]. Available from: http://hdl.handle.net/10442/hedi/41141.

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

Council of Science Editors:

Karozis S. Μελέτη της δομής και διεργασιών διάχυσης σε νανοδομημένα υλικά με τεχνικές μοριακής προσομοίωσης. [Thesis]. University of Crete (UOC); Πανεπιστήμιο Κρήτης; 2017. Available from: http://hdl.handle.net/10442/hedi/41141

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


Arizona State University

20. Spiriti, Justin Matthew. Applications of Adaptive Umbrella Sampling in Biomolecular Simulation.

Degree: PhD, Chemistry, 2011, Arizona State University

 Conformational changes in biomolecules often take place on longer timescales than are easily accessible with unbiased molecular dynamics simulations, necessitating the use of enhanced sampling(more)

Subjects/Keywords: Biophysics; Biochemistry; Physical Chemistry; adaptive umbrella sampling; cis peptide bond; Cy3-DNA interaction; DNA flexibility; molecular dynamics simulation; protein glycosylation

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APA (6th Edition):

Spiriti, J. M. (2011). Applications of Adaptive Umbrella Sampling in Biomolecular Simulation. (Doctoral Dissertation). Arizona State University. Retrieved from http://repository.asu.edu/items/9414

Chicago Manual of Style (16th Edition):

Spiriti, Justin Matthew. “Applications of Adaptive Umbrella Sampling in Biomolecular Simulation.” 2011. Doctoral Dissertation, Arizona State University. Accessed May 08, 2021. http://repository.asu.edu/items/9414.

MLA Handbook (7th Edition):

Spiriti, Justin Matthew. “Applications of Adaptive Umbrella Sampling in Biomolecular Simulation.” 2011. Web. 08 May 2021.

Vancouver:

Spiriti JM. Applications of Adaptive Umbrella Sampling in Biomolecular Simulation. [Internet] [Doctoral dissertation]. Arizona State University; 2011. [cited 2021 May 08]. Available from: http://repository.asu.edu/items/9414.

Council of Science Editors:

Spiriti JM. Applications of Adaptive Umbrella Sampling in Biomolecular Simulation. [Doctoral Dissertation]. Arizona State University; 2011. Available from: http://repository.asu.edu/items/9414


Université de Montréal

21. St-Pierre, Jean-François. Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles.

Degree: 2012, Université de Montréal

Subjects/Keywords: Dynamique moléculaire; Molecular dynamics; Échantillonnage parapluie; Umbrella sampling; Activation-relaxation technique; SAV1866; SAV186; Prolyl oligopeptidase; Prédiction de structure de boucle; Loop structure prediction; Biology - Bioinformatics / Biologie - Bio-informatique (UMI : 0715)

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APA (6th Edition):

St-Pierre, J. (2012). Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles. (Thesis). Université de Montréal. Retrieved from http://hdl.handle.net/1866/7109

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):

St-Pierre, Jean-François. “Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles.” 2012. Thesis, Université de Montréal. Accessed May 08, 2021. http://hdl.handle.net/1866/7109.

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

MLA Handbook (7th Edition):

St-Pierre, Jean-François. “Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles.” 2012. Web. 08 May 2021.

Vancouver:

St-Pierre J. Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles. [Internet] [Thesis]. Université de Montréal; 2012. [cited 2021 May 08]. Available from: http://hdl.handle.net/1866/7109.

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

Council of Science Editors:

St-Pierre J. Simulations numériques de la dynamique des protéines : translation de ligands, flexibilité et dynamique des boucles. [Thesis]. Université de Montréal; 2012. Available from: http://hdl.handle.net/1866/7109

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

22. Fliege, Thomas. Molekulardynamische Simulationen von Wirt-Gast-Komplexen.

Degree: 2001, Universität Dortmund

By molecular dynamics simulation runs over 1000 ps the structure, dynamics and complexation behaviour of the host molecule p-Sulfonato-Calix[4]aren 5- with six different cationic guest… (more)

Subjects/Keywords: Calixaren; Calixarene; forcefield; host - guest complexes; Hydratation; hydration; interaction; Kraftfeld; MD Simulation; molecular dynamics; Molekulardynamische Simulation; moscito; Paarverteilungsfunktion; pair distribution function; p-Sulfonato-Calix(4)aren; reorientation; Reorientierung; Scatterplots; Selbstdiffusion; self-diffusion; SPC/E Wasser; SPC/E water; supramolecular chemistry; Supramolekulare Chemie; Umbrella - sampling; Wechselwirkung; Wirt-Gast-Komplexe; 540

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APA (6th Edition):

Fliege, T. (2001). Molekulardynamische Simulationen von Wirt-Gast-Komplexen. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/2513

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):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen.” 2001. Thesis, Universität Dortmund. Accessed May 08, 2021. http://hdl.handle.net/2003/2513.

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

MLA Handbook (7th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen.” 2001. Web. 08 May 2021.

Vancouver:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen. [Internet] [Thesis]. Universität Dortmund; 2001. [cited 2021 May 08]. Available from: http://hdl.handle.net/2003/2513.

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

Council of Science Editors:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen. [Thesis]. Universität Dortmund; 2001. Available from: http://hdl.handle.net/2003/2513

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

23. Fliege, Thomas. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.

Degree: 2001, Technische Universität Dortmund

 By molecular dynamics simulation runs over 1000 ps the structure, dynamics and complexation behaviour of the host molecule p-Sulfonato-Calix[4]aren 5- with six different cationic guest… (more)

Subjects/Keywords: molecular dynamics; supramolecular chemistry; host - guest complexes; Calixarene; forcefield; moscito; interaction; SPC/E water; self-diffusion; reorientation; hydration; Umbrella - sampling; pair distribution function; Scatterplots; Molekulardynamische Simulation; MD Simulation; Supramolekulare Chemie; Wirt-Gast-Komplexe; p-Sulfonato-Calix(4)aren; Calixaren; Kraftfeld; Wechselwirkung; SPC/E Wasser; Selbstdiffusion; Reorientierung; Hydratation; Paarverteilungsfunktion; 540

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APA (6th Edition):

Fliege, T. (2001). Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. (Doctoral Dissertation). Technische Universität Dortmund. Retrieved from http://dx.doi.org/10.17877/DE290R-14662

Chicago Manual of Style (16th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.” 2001. Doctoral Dissertation, Technische Universität Dortmund. Accessed May 08, 2021. http://dx.doi.org/10.17877/DE290R-14662.

MLA Handbook (7th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.” 2001. Web. 08 May 2021.

Vancouver:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. [Internet] [Doctoral dissertation]. Technische Universität Dortmund; 2001. [cited 2021 May 08]. Available from: http://dx.doi.org/10.17877/DE290R-14662.

Council of Science Editors:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. [Doctoral Dissertation]. Technische Universität Dortmund; 2001. Available from: http://dx.doi.org/10.17877/DE290R-14662


University of Edinburgh

24. Acharya, Arjun R. Free energy differences : representations, estimators, and sampling strategies.

Degree: PhD, 2004, University of Edinburgh

 In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues… (more)

Subjects/Keywords: 519; Phase Mapping; Phase Switch; Lattice Switch; Simulated Tempering; Weighted Histogram Analysis Method; Fast Growth; Jarzynski method; Umbrella; Multi-stage; Multicanonical; Path Integral Monte Carlo; Path Sampling; fluctuation theorem; equilibrium; non-equilibrium; statistical mechanics; condensed matter; computational; crystal; feynman

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APA (6th Edition):

Acharya, A. R. (2004). Free energy differences : representations, estimators, and sampling strategies. (Doctoral Dissertation). University of Edinburgh. Retrieved from http://hdl.handle.net/1842/602

Chicago Manual of Style (16th Edition):

Acharya, Arjun R. “Free energy differences : representations, estimators, and sampling strategies.” 2004. Doctoral Dissertation, University of Edinburgh. Accessed May 08, 2021. http://hdl.handle.net/1842/602.

MLA Handbook (7th Edition):

Acharya, Arjun R. “Free energy differences : representations, estimators, and sampling strategies.” 2004. Web. 08 May 2021.

Vancouver:

Acharya AR. Free energy differences : representations, estimators, and sampling strategies. [Internet] [Doctoral dissertation]. University of Edinburgh; 2004. [cited 2021 May 08]. Available from: http://hdl.handle.net/1842/602.

Council of Science Editors:

Acharya AR. Free energy differences : representations, estimators, and sampling strategies. [Doctoral Dissertation]. University of Edinburgh; 2004. Available from: http://hdl.handle.net/1842/602

.