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:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- User Guide for MDAnalysis☆27Updated this week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated last week
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Physical validation of molecular simulations☆56Updated last week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆62Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Advanced toolkit for binding free energy calculations☆32Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- ☆44Updated 3 years ago
- The MDAnalysis Toolkits Registry☆18Updated last week
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last month
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Create molecular hashes☆27Updated 6 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- 📐 Symmetry-corrected RMSD in Python☆99Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago