Conformational free energy landscape of a glutamate transporter and microscopic details of its transport mechanism

This repository corresponds to a molecular dynamics study of GltPh.

Representative structures corresponding to the minimum free energy regions in the OF, intermediate, and IF states, obtained from fully bound simulations, as well as movies related to SD/TD interactions, are available here. Additionally, input files (.psf, .pdb, .par) and configuration files (.conf) necessary to reproduce the results of this study have also been deposited.

All scripts, along with the full source code for PHSM, non-parametric reweighting, and a program for kernel construction from data, can be accessed as well. Sample output files are provided. Additionally, output data are available upon request.