Advanced search options

Advanced Search Options 🞨

Browse by author name (“Author name starts with…”).

Find ETDs with:

in
/  
in
/  
in
/  
in

Written in Published in Earliest date Latest date

Sorted by

Results per page:

Sorted by: relevance · author · university · dateNew search

You searched for subject:(Polarizable force field). Showing records 1 – 10 of 10 total matches.

Search Limiters

Last 2 Years | English Only

No search limiters apply to these results.

▼ Search Limiters

1. SA, QINA. Developing the Polarizable Force Field: Focus on Amino Acid Residues.

Degree: MS, 2011, Worcester Polytechnic Institute

 "Polarizable force field has been successfully used in molecular modeling for years, especially in biological and protein simulations. In this research thesis, development of a… (more)

Subjects/Keywords: Polarizable Force Field

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

SA, Q. (2011). Developing the Polarizable Force Field: Focus on Amino Acid Residues. (Thesis). Worcester Polytechnic Institute. Retrieved from etd-090111-115051 ; https://digitalcommons.wpi.edu/etd-theses/1010

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):

SA, QINA. “Developing the Polarizable Force Field: Focus on Amino Acid Residues.” 2011. Thesis, Worcester Polytechnic Institute. Accessed August 11, 2020. etd-090111-115051 ; https://digitalcommons.wpi.edu/etd-theses/1010.

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

MLA Handbook (7th Edition):

SA, QINA. “Developing the Polarizable Force Field: Focus on Amino Acid Residues.” 2011. Web. 11 Aug 2020.

Vancouver:

SA Q. Developing the Polarizable Force Field: Focus on Amino Acid Residues. [Internet] [Thesis]. Worcester Polytechnic Institute; 2011. [cited 2020 Aug 11]. Available from: etd-090111-115051 ; https://digitalcommons.wpi.edu/etd-theses/1010.

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

Council of Science Editors:

SA Q. Developing the Polarizable Force Field: Focus on Amino Acid Residues. [Thesis]. Worcester Polytechnic Institute; 2011. Available from: etd-090111-115051 ; https://digitalcommons.wpi.edu/etd-theses/1010

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

2. Sharma, Ity. Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins.

Degree: PhD, 2015, Worcester Polytechnic Institute

 "The accurate, fast and low cost computational tools are indispensable for studying the structure and dynamics of biological macromolecules in aqueous solution. The goal of… (more)

Subjects/Keywords: Continuum solvation model; Polarizable force field; Protein pKa; Protein force field

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Sharma, I. (2015). Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins. (Doctoral Dissertation). Worcester Polytechnic Institute. Retrieved from etd-101315-202403 ; https://digitalcommons.wpi.edu/etd-dissertations/393

Chicago Manual of Style (16th Edition):

Sharma, Ity. “Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins.” 2015. Doctoral Dissertation, Worcester Polytechnic Institute. Accessed August 11, 2020. etd-101315-202403 ; https://digitalcommons.wpi.edu/etd-dissertations/393.

MLA Handbook (7th Edition):

Sharma, Ity. “Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins.” 2015. Web. 11 Aug 2020.

Vancouver:

Sharma I. Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins. [Internet] [Doctoral dissertation]. Worcester Polytechnic Institute; 2015. [cited 2020 Aug 11]. Available from: etd-101315-202403 ; https://digitalcommons.wpi.edu/etd-dissertations/393.

Council of Science Editors:

Sharma I. Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins. [Doctoral Dissertation]. Worcester Polytechnic Institute; 2015. Available from: etd-101315-202403 ; https://digitalcommons.wpi.edu/etd-dissertations/393

3. Li, Xinbi. Developing and Validating a Complete Second-order Polarizable Force Field for Proteins.

Degree: PhD, 2015, Worcester Polytechnic Institute

 One of the central tasks for biomolecular modeling is to develop accurate and computationally cheap methods. In this dissertation, we present the development of a… (more)

Subjects/Keywords: protein force field; torsional fitting; many-body energy; polarizable force fields

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Li, X. (2015). Developing and Validating a Complete Second-order Polarizable Force Field for Proteins. (Doctoral Dissertation). Worcester Polytechnic Institute. Retrieved from etd-042715-155424 ; https://digitalcommons.wpi.edu/etd-dissertations/196

Chicago Manual of Style (16th Edition):

Li, Xinbi. “Developing and Validating a Complete Second-order Polarizable Force Field for Proteins.” 2015. Doctoral Dissertation, Worcester Polytechnic Institute. Accessed August 11, 2020. etd-042715-155424 ; https://digitalcommons.wpi.edu/etd-dissertations/196.

MLA Handbook (7th Edition):

Li, Xinbi. “Developing and Validating a Complete Second-order Polarizable Force Field for Proteins.” 2015. Web. 11 Aug 2020.

Vancouver:

Li X. Developing and Validating a Complete Second-order Polarizable Force Field for Proteins. [Internet] [Doctoral dissertation]. Worcester Polytechnic Institute; 2015. [cited 2020 Aug 11]. Available from: etd-042715-155424 ; https://digitalcommons.wpi.edu/etd-dissertations/196.

Council of Science Editors:

Li X. Developing and Validating a Complete Second-order Polarizable Force Field for Proteins. [Doctoral Dissertation]. Worcester Polytechnic Institute; 2015. Available from: etd-042715-155424 ; https://digitalcommons.wpi.edu/etd-dissertations/196


Wayne State University

4. Torabifard, Hedieh. Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules.

Degree: PhD, Chemistry, 2017, Wayne State University

  This work describes the fundamental study of two enzymes of Fe(II)/-KG super family enzymes (TET2 and AlkB) by applying MD and QM/MM approaches, as… (more)

Subjects/Keywords: Biomolecules; Ionic Liquids; MD simulations; Multipolar-polarizable force field; QM/MM studies; Chemistry

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Torabifard, H. (2017). Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules. (Doctoral Dissertation). Wayne State University. Retrieved from https://digitalcommons.wayne.edu/oa_dissertations/1884

Chicago Manual of Style (16th Edition):

Torabifard, Hedieh. “Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules.” 2017. Doctoral Dissertation, Wayne State University. Accessed August 11, 2020. https://digitalcommons.wayne.edu/oa_dissertations/1884.

MLA Handbook (7th Edition):

Torabifard, Hedieh. “Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules.” 2017. Web. 11 Aug 2020.

Vancouver:

Torabifard H. Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules. [Internet] [Doctoral dissertation]. Wayne State University; 2017. [cited 2020 Aug 11]. Available from: https://digitalcommons.wayne.edu/oa_dissertations/1884.

Council of Science Editors:

Torabifard H. Classical And Quantum Mechanical Simulations Of Condensed Systems And Biomolecules. [Doctoral Dissertation]. Wayne State University; 2017. Available from: https://digitalcommons.wayne.edu/oa_dissertations/1884


University of Minnesota

5. Mazack, Michael John Morgan. The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins.

Degree: PhD, Scientific Computation, 2014, University of Minnesota

 This dissertation consists of two parts. The first part concerns the use of explicit polarization theory (X-Pol), the semiempirical polarized molecular orbital (PMO) method, and… (more)

Subjects/Keywords: Biophysics; Cell simulation; MACROSHAKER; Multiscale modeling; Polarizable force field; X-Pol; Scientific computation

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Mazack, M. J. M. (2014). The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/171445

Chicago Manual of Style (16th Edition):

Mazack, Michael John Morgan. “The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins.” 2014. Doctoral Dissertation, University of Minnesota. Accessed August 11, 2020. http://hdl.handle.net/11299/171445.

MLA Handbook (7th Edition):

Mazack, Michael John Morgan. “The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins.” 2014. Web. 11 Aug 2020.

Vancouver:

Mazack MJM. The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins. [Internet] [Doctoral dissertation]. University of Minnesota; 2014. [cited 2020 Aug 11]. Available from: http://hdl.handle.net/11299/171445.

Council of Science Editors:

Mazack MJM. The explicit polarization theory as a quantum mechanical force field and the development of coarse-grained models for simulating crowded systems of many proteins. [Doctoral Dissertation]. University of Minnesota; 2014. Available from: http://hdl.handle.net/11299/171445


University of Minnesota

6. Xie, Wangshen. Development of polarizable force fields for proteins.

Degree: PhD, Chemistry, 2008, University of Minnesota

 This work describes the development of the polarizable force field for proteins based on classical mechanics, electronic structure theory and the combined quantum mechanical molecular… (more)

Subjects/Keywords: Force Field; Linear Scaling; Polarizable; Protein Force Field; QM/MM; Chemistry

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Xie, W. (2008). Development of polarizable force fields for proteins. (Doctoral Dissertation). University of Minnesota. Retrieved from http://purl.umn.edu/47772

Chicago Manual of Style (16th Edition):

Xie, Wangshen. “Development of polarizable force fields for proteins.” 2008. Doctoral Dissertation, University of Minnesota. Accessed August 11, 2020. http://purl.umn.edu/47772.

MLA Handbook (7th Edition):

Xie, Wangshen. “Development of polarizable force fields for proteins.” 2008. Web. 11 Aug 2020.

Vancouver:

Xie W. Development of polarizable force fields for proteins. [Internet] [Doctoral dissertation]. University of Minnesota; 2008. [cited 2020 Aug 11]. Available from: http://purl.umn.edu/47772.

Council of Science Editors:

Xie W. Development of polarizable force fields for proteins. [Doctoral Dissertation]. University of Minnesota; 2008. Available from: http://purl.umn.edu/47772

7. Shi, Yue, active 21st century. Modeling the interaction and energetics of biological molecules with a polarizable force field.

Degree: PhD, Biomedical Engineering, 2013, University of Texas – Austin

 Accurate prediction of protein-ligand binding affinity is essential to computational drug discovery. Current approaches are limited by the accuracy of the underlying potential energy model… (more)

Subjects/Keywords: Computational biology; Polarizable force field; Statistical mechanics; Drug discovery

…21 2.2.2 The Polarizable Multipole Force Field ..................................... 21… …34 3 Development of the Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins… …SH2 Domain using Polarizable Force Field simulations ................... 94 5.1 Introduction… …x5B;58-60] AMOEBA demonstrated that a polarizable force field is able to perform well… …first general-purpose polarizable force field that has been utilized in molecular dynamics… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Shi, Yue, a. 2. c. (2013). Modeling the interaction and energetics of biological molecules with a polarizable force field. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/25147

Chicago Manual of Style (16th Edition):

Shi, Yue, active 21st century. “Modeling the interaction and energetics of biological molecules with a polarizable force field.” 2013. Doctoral Dissertation, University of Texas – Austin. Accessed August 11, 2020. http://hdl.handle.net/2152/25147.

MLA Handbook (7th Edition):

Shi, Yue, active 21st century. “Modeling the interaction and energetics of biological molecules with a polarizable force field.” 2013. Web. 11 Aug 2020.

Vancouver:

Shi, Yue a2c. Modeling the interaction and energetics of biological molecules with a polarizable force field. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2013. [cited 2020 Aug 11]. Available from: http://hdl.handle.net/2152/25147.

Council of Science Editors:

Shi, Yue a2c. Modeling the interaction and energetics of biological molecules with a polarizable force field. [Doctoral Dissertation]. University of Texas – Austin; 2013. Available from: http://hdl.handle.net/2152/25147

8. Villa, Francesco. Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide.

Degree: Docteur es, Biologie, 2018, Université Paris-Saclay (ComUE)

Les interactions protéine-protéine (IPPs) médient la signalisation cellulaire. Leur ingénierie peut fournir des informations et conduire au développement de molécules thérapeutiques. Les domaines PDZ sont… (more)

Subjects/Keywords: Dessin de protéine; Dynamique moléculaire; Simulation Monte Carlo; Champ de force polarisable; Calcul d'énergie libre; PDZ; Computational Protein Design; Molecular Dynamics; Monte Carlo simulation; Polarizable force field; Free energy calculation; PDZ; 570.285

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Villa, F. (2018). Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide. (Doctoral Dissertation). Université Paris-Saclay (ComUE). Retrieved from http://www.theses.fr/2018SACLX076

Chicago Manual of Style (16th Edition):

Villa, Francesco. “Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide.” 2018. Doctoral Dissertation, Université Paris-Saclay (ComUE). Accessed August 11, 2020. http://www.theses.fr/2018SACLX076.

MLA Handbook (7th Edition):

Villa, Francesco. “Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide.” 2018. Web. 11 Aug 2020.

Vancouver:

Villa F. Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide. [Internet] [Doctoral dissertation]. Université Paris-Saclay (ComUE); 2018. [cited 2020 Aug 11]. Available from: http://www.theses.fr/2018SACLX076.

Council of Science Editors:

Villa F. Computer simulations to engineer PDZ-peptide recognition : Simulations numériques pour le dessin des interactions PDZ : peptide. [Doctoral Dissertation]. Université Paris-Saclay (ComUE); 2018. Available from: http://www.theses.fr/2018SACLX076

9. Avdic, Armin. Global optimization using metadynamics and a polarizable force field: application to protein loops.

Degree: MS, Biomedical Engineering, 2016, University of Iowa

  Genetic sequences are being collected at an ever increasing rate due to rapid cost reductions; however, experimental approaches to determine the structure and function… (more)

Subjects/Keywords: publicabstract; Inverse Kinematics; Loops; Metadynamics; Optimization; Polarizable Force Field; Protein; Biomedical Engineering and Bioengineering

…ns using the GONDOLA approach (i.e. under the AMOEBA polarizable force field) as… …protein residues, loops and domains. GONDOLA uses a state-of-the-art polarizable force field… …15 CHAPTER 3: GLOBAL LOOP OPTIMIZATION USING A POLARIZABLE FORCE FIELD… …19 3.3: GLOBAL OPTIMIZATION USING METADYNAMICS AND A POLARIZABLE FORCE FIELD (… …were scored using a polarizable force field (AMOEBA) and a fixed charged force… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Avdic, A. (2016). Global optimization using metadynamics and a polarizable force field: application to protein loops. (Masters Thesis). University of Iowa. Retrieved from https://ir.uiowa.edu/etd/3043

Chicago Manual of Style (16th Edition):

Avdic, Armin. “Global optimization using metadynamics and a polarizable force field: application to protein loops.” 2016. Masters Thesis, University of Iowa. Accessed August 11, 2020. https://ir.uiowa.edu/etd/3043.

MLA Handbook (7th Edition):

Avdic, Armin. “Global optimization using metadynamics and a polarizable force field: application to protein loops.” 2016. Web. 11 Aug 2020.

Vancouver:

Avdic A. Global optimization using metadynamics and a polarizable force field: application to protein loops. [Internet] [Masters thesis]. University of Iowa; 2016. [cited 2020 Aug 11]. Available from: https://ir.uiowa.edu/etd/3043.

Council of Science Editors:

Avdic A. Global optimization using metadynamics and a polarizable force field: application to protein loops. [Masters Thesis]. University of Iowa; 2016. Available from: https://ir.uiowa.edu/etd/3043

10. Xia, Zhen, active 2013. Modeling the structure, dynamics, and interactions of biological molecules.

Degree: PhD, Biomedical Engineering, 2013, University of Texas – Austin

 Biological molecules are essential parts of organisms and participate in a variety of biological processes within cells. Understanding the relationship between sequence, structure, and function… (more)

Subjects/Keywords: Structural modeling; Molecular dynamics; Protein; RNA; Coarse-grained model; Atomistic model; RNA silencing; Influenza; Polarizable force field

Force Field ..................................................................66 4.1… …version of RNA force field parameters… …from their starting structures. These simulations were performed with new CHARMM force field… …force field to study protein dynamics, and interactions between protein and lipid bilayer… …56 4 Optimize the Torsion Parameters of Amino Acid Backbone in AMOEBA polarizable All-atom… 

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Xia, Zhen, a. 2. (2013). Modeling the structure, dynamics, and interactions of biological molecules. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/21875

Chicago Manual of Style (16th Edition):

Xia, Zhen, active 2013. “Modeling the structure, dynamics, and interactions of biological molecules.” 2013. Doctoral Dissertation, University of Texas – Austin. Accessed August 11, 2020. http://hdl.handle.net/2152/21875.

MLA Handbook (7th Edition):

Xia, Zhen, active 2013. “Modeling the structure, dynamics, and interactions of biological molecules.” 2013. Web. 11 Aug 2020.

Vancouver:

Xia, Zhen a2. Modeling the structure, dynamics, and interactions of biological molecules. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2013. [cited 2020 Aug 11]. Available from: http://hdl.handle.net/2152/21875.

Council of Science Editors:

Xia, Zhen a2. Modeling the structure, dynamics, and interactions of biological molecules. [Doctoral Dissertation]. University of Texas – Austin; 2013. Available from: http://hdl.handle.net/2152/21875

.