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

Author:

Dos Santos Alberto M.12,Oliveira Amanda Ruslana Santana1,da Costa Clauber H. S.1,Kenny Peter W.3ORCID,Montanari Carlos A.3ORCID,Varela Jaldyr de Jesus G.2ORCID,Lameira Jerônimo1ORCID

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

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