drorlab / pensaLinks
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
☆140Updated 4 months ago
Alternatives and similar repositories for pensa
Users that are interested in pensa are comparing it to the libraries listed below
Sorting:
- ☆66Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆202Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆135Updated last week
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆125Updated 7 months ago
- ☆68Updated 11 months ago
- An interoperable Python framework for biomolecular simulation.☆115Updated this week
- Calculation of interatomic interactions in molecular structures☆96Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆82Updated 2 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 7 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆146Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆149Updated 3 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆150Updated last month
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆134Updated 3 months ago
- A simple Python library to generate model peptides☆85Updated 4 years ago
- Software for biomolecular electrostatics and solvation calculations☆103Updated 9 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆158Updated 3 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆90Updated 3 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆118Updated last year
- ☆61Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated this week
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆81Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- Modeling with limited data☆58Updated 7 months ago
- Benchmark set for relative free energy calculations.☆107Updated last year
- ☆54Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆134Updated this week