Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces-Reference-Cited by-同舟云学术

Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces

Published:2022-08-31 Issue:17 Volume:62 Page:4083-4094
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Dos Santos Alberto M.¹²,Oliveira Amanda Ruslana Santana¹,da Costa Clauber H. S.¹,Kenny Peter W.³^ORCID,Montanari Carlos A.³^ORCID,Varela Jaldyr de Jesus G.²^ORCID,Lameira Jerônimo¹^ORCID

Affiliation:

1. Laboratório de Planejamento e Desenvolvimento de Fármacos, Universidade Federal do Pará, Rua Augusto Correa S/N, 66075-110 Belém, PA, Brazil

2. Laboratório de Química Quântica Computacional, Universidade Federal do Maranhão, 65080 401 São Luis, MA, Brazil

3. Medicinal and Biological Chemistry Group, Institute of Chemistry of Sao Carlos, University of Sao Paulo, Avenue Trabalhador Sancarlense 400, 13566-590 São Carlos, SP, Brazil

Funder

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

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

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

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00466

Reference80 articles.

1. The resurgence of covalent drugs