Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations

Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations

The protein-ligand residence time, τ, influences molecular function in biological networks and has been recognized as an important determinant of drug efficacy. To predict τ, computational methods must overcome the problem that τ often exceeds the timescales accessible to conventional molecular dyna...

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Bibliographic Details
Main Authors: Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
Format: Article
Language:English
Published: Elsevier 2021-01-01
Series:Current Research in Structural Biology
Subjects:
Ligand dissociation pathways
Drug design
Ligand-protein binding kinetics
Molecular dynamics simulations
Protein engineering
Residence time
Online Access:http://www.sciencedirect.com/science/article/pii/S2665928X21000064

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http://www.sciencedirect.com/science/article/pii/S2665928X21000064

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