Published September 20, 2023
| Version v1
Journal article
Open
Constant-pH molecular dynamics simulations of a proton-gated ion channel
Authors/Creators
- 1. KTH Royal Institute of Technology
- 2. Stockholm University
- 3. Stockholm University, KTH Royal Institute of Technology
Description
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.