KurtzmanLab / SSTMapLinks
Solvation Structure and Thermodynamic Mapping
☆39Updated last year
Alternatives and similar repositories for SSTMap
Users that are interested in SSTMap are comparing it to the libraries listed below
Sorting:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- ☆35Updated 8 months ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- ☆43Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆21Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆34Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated 2 months ago
- ☆65Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 5 months ago
- ☆54Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Density based object completion over PBC.☆30Updated 5 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Analysis of non-covalent interactions in MD trajectories☆57Updated 5 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago