Dataset for the paper "Implementation and Validation of Titratable Cysteine in GROMACS-based Constant-pH Molecular Dynamics"

In this repository all the relevant GROMACS input files to reproduce our results are given. Coordinate trajectories (.xtc) and energetic trajectories (.edr) of the peptides/proteins simulated in the paper are also present. For sake of size, the coordinates do not contain water/ions/buffer particles.Data in this repository is divided in three folders: * titration_ACA: which contains input files and trajectory files for the ALA-CYST-ALA tripeptide. * titration_ACBP: which contains input files and trajectory files for the six ingle-point mutants of the ACBP protein. * titration_DJ1: which contains input files and trajectory files for the six ingle-point mutants of the DJ-1 protein.本仓库提供了复现本研究成果所需的全部相关GROMACS输入文件。本文所模拟的肽类与蛋白质的坐标轨迹文件（.xtc）及能量轨迹文件（.edr）也一并收录。为控制文件体积，坐标文件中未包含水分子、离子及缓冲液颗粒。本仓库的数据分为三个目录： * titration_ACA：收录ALA-CYST-ALA三肽的输入文件与轨迹文件。 * titration_ACBP：收录ACBP蛋白的六个单点突变体的输入文件与轨迹文件。 * titration_DJ1：收录DJ-1蛋白的六个单点突变体的输入文件与轨迹文件。