Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

Post time 2021-10-19 15:47:52

journal:Journal of Chemical Information and Modeling

Authors:Masatake Sugita; Satoshi Sugiyama; Takuya Fujie; Yasushi Yoshikawa; Keisuke Yanagisawa; Masahito Ohue; Yutaka Akiyama

Publication date:2021-7-26

DOI：10.1021/acs.jcim.1c00380

Article link:http://dx.doi.org/10.1021/acs.jcim.1c00380

Article Source:American Chemical Society (ACS)。

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[Other] Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations