Pinned Repositories
alphafold
Open source code for AlphaFold.
AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
AwsomeCADD
好的CADD教程，资源总结
BFEE2
binding free energy estimator 2
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
DeepPocket
Ligand Binding Site detection using Deep Learning
DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
DSDP
Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.
DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
gmx_MMPBSA
gmx_MMPBSA is a new tool aid to perform end-state free energy calculations based on AMBER's MMPBSA.py with GROMACS files.
dengzhou5068's Repositories
dengzhou5068/gmx_MMPBSA
gmx_MMPBSA is a new tool aid to perform end-state free energy calculations based on AMBER's MMPBSA.py with GROMACS files.
dengzhou5068/RoseTTAFold
This package contains deep learning models and related scripts for RoseTTAFold
dengzhou5068/TDC
Therapeutics Data Commons: Machine Learning Datasets for Therapeutics
dengzhou5068/alphafold
Open source code for AlphaFold.
dengzhou5068/AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
dengzhou5068/AwsomeCADD
好的CADD教程，资源总结
dengzhou5068/BFEE2
binding free energy estimator 2
dengzhou5068/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dengzhou5068/DeepPocket
Ligand Binding Site detection using Deep Learning
dengzhou5068/DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
dengzhou5068/DSDP
Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.
dengzhou5068/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
dengzhou5068/NewBingGoGo-MagicURL-java
NewBingGoGo java实现的魔法链接服务。
dengzhou5068/Opemm_Tutorial
dengzhou5068/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
dengzhou5068/packmol
Packmol
dengzhou5068/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
dengzhou5068/PyRMD
AI-powered Virtual Screening
dengzhou5068/rdkit
The official sources for the RDKit library
dengzhou5068/remd-temperature-generator
Temperature generator for Replica Exchange MD simulations
dengzhou5068/RoseTTAFold-All-Atom
dengzhou5068/tactics_protein_analysis
dengzhou5068/Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
dengzhou5068/watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking