XRD data analysis

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

PFAS docking

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

HyRes II Coarse-Grained Protein Model

REST3 Tutorial

A miniproject to crash all kinds of math games

The engine of matter simulations

Physics-bAsed modeL of DnAK-peptide binDINg (PALADIN). PALADIN uses energy terms calculated from MD basis set sampling in the crystallographically-derived binding pose of the molecular chaperone Dn…

A MSM code perform simulation of extention of amyloid fibril. Spcifically, in each circle, a new monmer (Ab16-22) will release from the bulk solvent. It may succes form a new layer or return to bul…

Turn Python scripts into handouts with Markdown and figures

OpenMM is a toolkit for molecular simulation using high performance GPU code.

GBMV tutorials for beginners

MSES tutorials for beginners