MolSSI / covidLinks
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
☆30Updated last year
Alternatives and similar repositories for covid
Users that are interested in covid are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆60Updated 7 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Weighted Ensemble simulation framework in Python☆56Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- User Guide for MDAnalysis☆28Updated last week
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 10 months ago
- The MDAnalysis Toolkits Registry☆18Updated last week
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- ☆65Updated 3 weeks ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated last month
- ☆38Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- ☆44Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years ago
- 📐 Symmetry-corrected RMSD in Python☆101Updated this week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- ☆16Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week