Journal of chemical theory and computationMolecular Dynamics SimulationMembrane ProteinsHumansLigandsAutomation
MPBuild: An Automated Pipeline for High-Fidelity Membrane Protein Simulation System Construction.
Qing Liu, Wei Ding, Xiaojun Yao, Shenglong Ling, Changlin Tian
Published: 202510.1021/acs.jctc.5c01078
Abstract
Membrane proteins serve as the targets for 50% of FDA-approved drugs, but their dynamic characterization via molecular dynamics simulation is hindered by labor-intensive system preparation. To address this challenge, we developed MPBuild─an automated…
Preview only. Read the full abstract at the source