dptech-corp / Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
☆105Updated 6 months ago
Alternatives and similar repositories for Uni-GBSA:
Users that are interested in Uni-GBSA are comparing it to the libraries listed below
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆127Updated this week
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆57Updated 6 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆87Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- binding free energy estimator 2☆113Updated last week
- Trusted force field files for gromacs☆47Updated 6 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆21Updated last week
- Simple protein-ligand complex simulation with OpenMM☆84Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- ☆68Updated 10 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- Python3 translation of AutoDockTools☆113Updated 11 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- Fully automated high-throughput MD pipeline☆60Updated this week
- Diffusion model based protein-ligand flexible docking method☆104Updated 6 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆72Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last week
- ☆13Updated this week
- Benchmark set for relative free energy calculations.☆105Updated 11 months ago
- ☆79Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Ligand-Protein Interaction Mapping☆46Updated this week
- ☆37Updated last year
- Calculation of interatomic interactions in molecular structures☆91Updated 8 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆54Updated 8 months ago
- ☆88Updated 2 months ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆103Updated 4 months ago