KULL-Centre / BME
Integrating Molecular Simulation and Experimental Data
☆23Updated 3 years ago
Alternatives and similar repositories for BME:
Users that are interested in BME are comparing it to the libraries listed below
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆43Updated 3 years ago
- ☆58Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆27Updated last week
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last week
- ☆35Updated 8 months ago
- Calculation of interatomic interactions in molecular structures☆92Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated this week
- ☆68Updated 10 months ago
- ☆64Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- Force Fields☆58Updated 3 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
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated last month
- ☆27Updated this week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Sire Molecular Simulations Framework☆54Updated 2 weeks ago
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago