KULL-Centre / BME
Integrating Molecular Simulation and Experimental Data
☆21Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for BME
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆41Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- ☆32Updated 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…☆51Updated 6 months ago
- protein conformational spaces meet machine learning☆41Updated last week
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆63Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Sire Molecular Simulations Framework☆42Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- ☆62Updated 4 months ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆49Updated last week
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- ☆32Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Modeling molecular ensembles with scalable data structures and parallel computing☆33Updated 2 months ago