MolSSI / covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
☆28Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for covid
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- A tool for setting up free energy simulations.☆34Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- Physical validation of molecular simulations☆55Updated last week
- ☆9Updated 2 years ago
- ☆64Updated 10 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆56Updated 9 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆57Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- 📐 Symmetry-corrected RMSD in Python☆85Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Solvation Structure and Thermodynamic Mapping☆38Updated 7 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆17Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- ☆49Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- ☆41Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆61Updated 2 weeks ago