KeithTab's repositories
Script-for-QMMM-Simulation
Create a bridge between gromacs and cp2k for QMMM simulation
2022_VE_CPU
Wiki repository for 2022 iDEC Team: VE_CPU
chatgpt-web
ChatGPT web interface using the OpenAI API
consistency_models
Official repo for consistency models.
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
DIG
A library for graph deep learning research
gamd-openmm
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
gromacs_2022_gpu_win
A modifed 2022 gpu gromacs version which can be run under windows version
KeithTab.github.io
own website
Presite
a protein descriptor for site prediction
KeithTab
Personal custom
latent-gan
An implementation of the Latent Gan as discribed in the publication [cite]
manubot
Python utilities for Manubot: Manuscripts, open and automated
Mnp_optimization
the optimization of the enzyme Mnp
molclus_bak
bak
psiresp
RESP with inter- and intra-molecular constraints in Psi4.
Py_xDH
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
RFdiffusion
Code for running RFdiffusion
TimelineJS
TimelineJS: A Storytelling Timeline built in JavaScript.
transformer-cnn
Transformer CNN for QSAR/QSPR modelling
transformerCPI
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
Whole_docking
A project which is under engineering