tubiana / protocolGromacsLinks
Automatic gromacs protocol from preparation to production with ligand parametrization through
☆72Updated 5 months ago
Alternatives and similar repositories for protocolGromacs
Users that are interested in protocolGromacs are comparing it to the libraries listed below
Sorting:
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆51Updated last month
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- Molecular Dynamics for Experimentalists☆63Updated 3 weeks ago
- Calculation of interatomic interactions in molecular structures☆80Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Modelling of Large Protein Complexes☆37Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Analysis of alphafold and colabfold results☆31Updated 2 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆70Updated 8 months ago
- ☆94Updated 6 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆146Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆115Updated 10 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 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, …☆63Updated 2 months ago
- ☆50Updated 9 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 9 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 3 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated 2 months ago
- PyDock Tutorial☆33Updated 7 years ago
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2☆96Updated 2 years ago