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

Masatake SugitaSatoshi SugiyamaTakuya FujieYasushi YoshikawaKeisuke YanagisawaMasahito OhueYutaka Akiyama
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • database systems
  • mass spectrometry data
  • hiv protease
  • data collection
  • binding peptides