dptech-corp / Uni-GBSALinks
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
☆113Updated 9 months ago
Alternatives and similar repositories for Uni-GBSA
Users that are interested in Uni-GBSA are comparing it to the libraries listed below
Sorting:
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆95Updated 2 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆61Updated 2 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated 2 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆76Updated 3 years ago
- The public versio☆61Updated 2 years ago
- binding free energy estimator 2☆125Updated 3 months ago
- Fully automated high-throughput MD pipeline☆67Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Trusted force field files for gromacs☆57Updated 9 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆67Updated 4 months ago
- ☆93Updated 6 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆70Updated 3 weeks ago
- ☆68Updated last year
- Python3 translation of AutoDockTools☆125Updated last year
- Easy to get started with molecular dynamics simulation.☆60Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- Diffusion model based protein-ligand flexible docking method☆110Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- ☆122Updated last year
- ☆67Updated 2 years ago
- Ligand-Protein Interaction Mapping☆59Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 4 months ago