Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining-Reference-Cited by-同舟云学术

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Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining

Published:2019-03-04 Issue:12 Volume:123 Page:2599-2608
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Garate Jose Antonio¹^ORCID,Bernardin Alejandro¹²,Escalona Yerko³,Yanez Carlos²,English Niall J.⁴^ORCID,Perez-Acle Tomas¹²

Affiliation:

1. Centro Interdisciplinario de Neurociencia de Valparaiso, Universidad de Valparaiso, Pasaje Harrington 287, Playa Ancha, Valparaiso 2381850, Chile

2. Computational Biology Lab, Fundacion Ciencia & Vida, Avenida Zanartu 1482, Nunoa, Santiago 7780272, Chile

3. Institute for Molecular Modeling and Simulation, Muthgasse 18, Vienna 1190, Austria

4. School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland

Funder

Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico

Valparaiso University

Ministerio de Econom?a, Fomento y Turismo

Comisi?n Nacional de Investigaci?n Cient?fica y Tecnol?gica

Fundaci?n Ciencia & Vida

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.8b09374

Reference94 articles.

1. Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

2. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

3. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

4. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6

5. Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

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