drorlab / pensaLinks
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
☆144Updated 8 months ago
Alternatives and similar repositories for pensa
Users that are interested in pensa are comparing it to the libraries listed below
Sorting:
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆211Updated 3 weeks ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆132Updated 2 years ago
- ☆74Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆151Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆205Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆127Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆167Updated last month
- Modeling with limited data☆59Updated 3 months ago
- ☆69Updated last year
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆156Updated 7 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆160Updated 2 months ago
- ☆56Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆74Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆199Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆86Updated 3 months ago
- Calculation of interatomic interactions in molecular structures☆109Updated last year
- Force Fields☆66Updated 9 months ago
- Describe and apply transformation on molecular structures and topologies☆126Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆120Updated 11 months ago
- ☆65Updated 6 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆156Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated last month
- ☆89Updated last year
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆67Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated this week
- Software for biomolecular electrostatics and solvation calculations☆114Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆67Updated 2 months ago