Constant-Ph molecular dynamics simulations of a proton-gated ion channel

descriptionPublicationkeyboard_double_arrow_right Article 01 Feb 2022 English Publisher:Elsevier BVJournal:Biophysical Journal, volume 121, page 309a (issn: 0006-3495,

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Authors: Anton Jansen; Paul Bauer; Rebecca J. Howard; Berk Hess; Erik Lindahl;

doi: 10.1016/j.bpj.2021.11.1206 , 10.5281/zenodo.8364284 , 10.5281/zenodo.10869766 , 10.5281/zenodo.8364283 , 10.5281/zenodo.10091181

Constant-Ph molecular dynamics simulations of a proton-gated ion channel

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Abstract

Constant-pH molecular dynamics simulations .analysis_results - Analysis (.csv) data and Python scripts for generating the (relevant) paper figures. .prep_file - Topology, force field, and GROMACS parameter files for preparing the simulations. .production_traj - Simulation trajectories and lambda coordinates.

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