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Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

Clauber H S da Costa1, Vinícius Bonatto2, Alberto M Dos Santos1

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

Journal of Chemical Information and Modeling
|January 17, 2020
PubMed

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