List of scripts that I developed during my work

Supporting Information for "Loop opening and closing dynamics in enzymes..."

Adaptive string method implementation in AmberTools23 and Amber22

EGDB: A Comprehensive Multi-Omics Database for Energy Grasses and the Epigenomic Atlas of Pearl Millet

Repository of the data for PLUMED Masterclass 21.4

Repository of the data for PLUMED Masterclass 21.1

Force fields produced by the Open Force Field Initiative

Repository of the data for PLUMED Masterclass 22.3

Scripts, tools for using PLUMED for enhanced sampling techniques in molecular simulation

Custom MATLAB code for Hidden Markov Analysis of single molecule FRET data.

For the purpose of post progressing of MD carried by gromacs

Analyzing large-scale MD simulations by MSM modeling and TPT analysis.

Statistical models for biomolecular dynamics

Data visualizations for biomolecular dynamics

Accelerating MD and MSM by running Metadynamics along tICA coordinates

Efficient sampling of protein mutants via transfer learning from the wild-type simulation

Potential Contrasting Coarse Graining

Graphics Processing Units Molecular Dynamics

分子动力学模拟后处理python脚本

SIEVE-Score: interaction energy-based virtual screening method based on random forest.

Experimental and calculated small molecule hydration free energies