Molecular Determinants of TRPC3/6 Interactions with 14-3-3 Proteins for Structure-guided Design of Peptide Modulators

This folder contains files necessary to replicate the publication results. root: -Binding_site_predictions: This folder contains the interaction scores for TRPC3 and TRPC6, alongside the multiple sequence alignments (MSAs) used for these predictions. -CG_Simulations: This folder contains three subdirectories: the GROMACS-Martini force field files, simulation parameters for Steered Molecular Dynamics (SMD) and Umbrella Sampling related files and the initial system structures. -Input_MD: This folder is divided into four subdirectories containing: CHARMM36 force field files, initial input structures for the systems, simulation parameters and scripts for generating the membrane-associated systems. -Peptide_design: This folder contains scripts and input files for replicating the Rosetta and molecular dynamics results for TRPC-derived peptides. Including three subdirectories: Analysis Scripts, Molecular Dynamics and Rosetta Modeling using FlexPepDock Application.