wells-wood-research / drMD
Molecular Dynamics for Experimentalists
☆50Updated this week
Alternatives and similar repositories for drMD:
Users that are interested in drMD are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆56Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆18Updated 8 months ago
- ☆12Updated 4 years ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆43Updated 2 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated this week
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆27Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆29Updated last month
- Machine learning accelerated docking screens☆38Updated 2 months ago
- ☆69Updated 8 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆65Updated 5 months ago
- Analysis of non-covalent interactions in MD trajectories☆54Updated 2 months ago
- Trusted force field files for gromacs☆45Updated 4 months ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Analysis of alphafold and colabfold results☆16Updated last week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 9 months ago
- PyDock Tutorial☆30Updated 6 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆48Updated 3 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- MM/PBSA binding free energy calculation☆23Updated 9 months ago
- ☆21Updated 3 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- ☆18Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆29Updated last month