Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations-Reference-Cited by-同舟云学术

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations

Published:2021-08-30 Issue:9 Volume:61 Page:4733-4744
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Bonatto Vinícius¹,Shamim Anwar¹,Rocho Fernanda dos R.¹,Leitão Andrei¹^ORCID,Luque F. Javier²^ORCID,Lameira Jerônimo¹³^ORCID,Montanari Carlos A.¹^ORCID

Affiliation:

1. Medicinal & Biological Chemistry Group, Institute of Chemistry of São Carlos, University of São Paulo, Avenue Trabalhador Sancarlense, 400, 23566-590 São Carlos, SP, Brazil

2. Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Science, Institute of Biomedicine (IBUB) and Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, Santa Coloma de Gramenet 08921, Spain

3. Institute of Biological Science, Federal University of Pará, Rua Augusto Correa S/N, 66075-110 Belém, Pará, Brazil

Funder

European Commission

Ministerio de Econom??a y Competitividad

Minist??rio da Ci??ncia, Tecnologia e Inova????o

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

Generalitat de Catalunya

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

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry