Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics

Wang, Jinan; Miao, Yinglong

doi:10.1021/acs.jctc.1c00974

Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics

Journal Article · 31 January 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00974· OSTI ID:1981883

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Center for Computational Biology and Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas 66047, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981883

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 3; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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