Maohua Yang's repositories
MSMScripts
Some scripts for build Markov state model
Aunity
Introductiion about Aunity
aunity.github.io
My blog
cg2at
Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
DeepAb
Deep learning models and structure realization scripts for the DeepAb antibody structure prediction method.
DPC-selfassembly
DPC selfassembly project
force_fields
Force fields in various formats
FreeEnergy_gromacs
Free energy calculation with gromacs
GPUHMS
GPU Hosts Manager System
korpm
Predicting the effect of mutations on protein stability using a simple orientational potential.
LICkit
A toolkit for breaking licensing restrictions.
linux-pytools
python script tools for linux
MDAKit
python script tools for molecular dynamic simulation and some material about MD
molprep
PDB reader/writer in C, add hydrogens, etc.
MSMAnalysis
msm analysis tools for biochemistry
msmbuilder
:building_construction: Statistical models for biomolecular dynamics :building_construction:
oldnumeric
The oldnumeric numpy package
pdbfixer
PDBFixer fixes problems in PDB files
propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
pyspider
Python Spider
Shiftx2py3
Predict the Chemical shift value from the structure by shiftx2.
Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.