MDAnalysis / MDAnalysisDataLinks
Access to data for workshops and extended tests of MDAnalysis.
☆17Updated 9 months ago
Alternatives and similar repositories for MDAnalysisData
Users that are interested in MDAnalysisData are comparing it to the libraries listed below
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- pKa estimates for proteins using an ensemble approach☆28Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆16Updated last month
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- Contributed and additional nodes for maize☆14Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 6 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆32Updated 4 months ago
- ☆37Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 11 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- Useful Collective Variables for OpenMM☆13Updated last year
- ☆44Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Run OpenMM with forces provided by any Python program☆35Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated last week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 6 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆18Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 5 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago