Becksteinlab / PSAnalysisTutorial
Examples and data for performing path similarity analysis (PSA).
☆16Updated 9 years ago
Related projects ⓘ
Alternatives and complementary repositories for PSAnalysisTutorial
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- ☆25Updated 11 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 2 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆16Updated 4 years ago
- Lab policies, training, style guides, etc.☆35Updated 7 months ago
- MMTSB Tool Set☆30Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- ☆14Updated 5 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- MDverse web scrapper 🔎🔧📄☆14Updated 5 months ago
- open toolbox for structural comparison☆13Updated 5 years ago
- ☆31Updated 3 months ago
- A software research tool for the analysis of structural communication in protein ensembles☆14Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆21Updated 2 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆16Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- ☆25Updated last year
- Python Tools for NAMD☆19Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆15Updated 2 years ago
- tools for building qsar models☆15Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆11Updated 5 years ago
- pKa estimates for proteins using an ensemble approach☆27Updated 3 weeks ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- ☆9Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago