djmaity / md-davis
MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
☆13Updated 5 months ago
Related projects: ⓘ
- ☆12Updated last year
- Paper for release☆11Updated 2 years ago
- ☆9Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆16Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆14Updated 10 months ago
- MEGADOCK on Google Colaboratory☆14Updated 11 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆21Updated 2 years ago
- Some scripts that I keep using over and over.☆17Updated 6 months ago
- De novo design of small molecule binding sites into proteins☆12Updated 3 years ago
- ☆14Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆11Updated 10 months ago
- ☆13Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆15Updated 5 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆22Updated 5 months ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated 5 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆10Updated 3 years ago
- MDverse web scrapper 🔎🔧📄☆14Updated 4 months ago
- Flexible Artificial Intelligence Docking☆16Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆11Updated 2 weeks ago
- ☆11Updated 3 months ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆23Updated 4 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- ☆9Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆11Updated 5 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆13Updated 3 months ago
- Dockerized Version of the DiffDock model from MIT☆11Updated last year