Watch hhtcadd/meta HADDOCK forked from Quantao Sun/meta HADDOCK

基于元动力学的 ensemble docking 1. 普通动力学 2. 元动力学 3. 普通动力学ensemble docking 4. 元动力学 ensemble docking 5. 比较 6. 最终结果是使用空载apo靶点实现了holo负载靶点的一个类似诱导契合对接的过程。

Watch hhtcadd/NAMD-FEP forked from Quantao Sun/NAMD-FEP

Calculate the binding free energy difference between two small molecules against the same protein target.

Watch irrelevant/gmx_MMPBSA

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

Watch hhtcadd/NAMD-MD forked from Quantao Sun/NAMD-MD

Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand simulation.

Watch irrelevant/NAMD-MD

Watch irrelevant/making-it-rain

Cloud-based molecular simulations for everyone

Watch irrelevant/chembl_webresource_client

Official Python client for accessing ChEMBL API.