PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods-Reference-Cited by-同舟云学术

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PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

Published:2021-06-18 Issue:7 Volume:17 Page:4262-4273
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Carvalho Martins Luan¹^ORCID,Cino Elio A.²^ORCID,Ferreira Rafaela Salgado²^ORCID

Affiliation:

1. Graduate Program in Bioinformatics. Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte 31270-901, Brazil

2. Biochemistry and Immunology Department, Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte 31270-901, Brazil

Funder

Funda????o de Amparo ?? Pesquisa do Estado de Minas Gerais

Conselho Nacional de Desenvolvimento Cient??fico e Tecnol??gico

Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00194

Reference79 articles.

1. A CADD-alog of strategies in pharma

2. Role of Molecular Dynamics and Related Methods in Drug Discovery

3. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

4. Large scale relative protein ligand binding affinities using non-equilibrium alchemy

5. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

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