OPEP6: A New Constant-pH Molecular Dynamics Simulation Scheme with OPEP Coarse-Grained Force Field-Reference-Cited by-同舟云学术

OPEP6: A New Constant-pH Molecular Dynamics Simulation Scheme with OPEP Coarse-Grained Force Field

Published:2019-05-06 Issue:6 Volume:15 Page:3875-3888
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barroso da Silva Fernando Luís¹²³^ORCID,Sterpone Fabio²^ORCID,Derreumaux Philippe⁴⁵^ORCID

Affiliation:

1. Departamento de Física e Química, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do café, s/no, Ribeirão Preto, São Paulo BR-14040-903, Brazil

2. Laboratoire de Biochimie Theórique, UPR 9080 CNRS, Institut de Biologie Physico Chimique, Université Paris Diderot − Paris 7 et Université Sorbonne Paris Cité, 13 rue Pierre et Marie Curie, 75005 Paris, France

3. Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27606, United States

4. Laboratory of Theoretical Chemistry, Ton Duc Thang University, Ho Chi Minh City, Vietnam

5. Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Vietnam

Funder

Agence Nationale de la Recherche

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

Centre National de la Recherche Scientifique

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00202

Reference83 articles.

1. Recent development and application of constant pH molecular dynamics

2. Computation of pH-dependent binding free energies

3. Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

4. Scientific Computing in Object-Oriented Parallel Environments

5. Electrostatics of nanosystems: Application to microtubules and the ribosome

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