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.
☆101Updated 3 months ago
Alternatives and similar repositories for Uni-GBSA:
Users that are interested in Uni-GBSA are comparing it to the libraries listed below
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆55Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Trusted force field files for gromacs☆44Updated 3 months ago
- binding free energy estimator 2☆109Updated 2 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆73Updated 6 months ago
- Simple protein-ligand complex simulation with OpenMM☆80Updated last year
- ☆101Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆87Updated 2 weeks ago
- ☆68Updated 7 months ago
- Benchmark set for relative free energy calculations.☆104Updated 8 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆84Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last week
- ☆86Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Calculation of interatomic interactions in molecular structures☆83Updated 5 months ago
- Diffusion model based protein-ligand flexible docking method☆99Updated 3 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆65Updated 5 months ago
- Python3 translation of AutoDockTools☆111Updated 8 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆140Updated 2 months ago
- ☆39Updated 6 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆53Updated 6 months ago
- ☆75Updated 3 years ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆48Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 4 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu …☆50Updated 6 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated 4 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆42Updated last month