MDAnalysis / MDAnalysisDataLinks
Access to data for workshops and extended tests of MDAnalysis.
☆19Updated last year
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 3 weeks ago
- Solvation Structure and Thermodynamic Mapping☆42Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Package for consistent reporting of relative free energy results☆41Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆25Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- ☆31Updated last month
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆58Updated last month
- ☆29Updated 8 months ago
- ☆31Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- ☆22Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆24Updated 5 years ago