msmbuilder / msmexplorer
Data visualizations for biomolecular dynamics
☆18Updated 6 years ago
Alternatives and similar repositories for msmexplorer:
Users that are interested in msmexplorer are comparing it to the libraries listed below
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- MD trajectory server☆34Updated last year
- pKa estimates for proteins using an ensemble approach☆27Updated 5 months ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆40Updated 3 months ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- MMTSB Tool Set☆31Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆15Updated 5 months ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆16Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- The OpenMM Cookbook and Tutorials☆41Updated last year
- Package for consistent reporting of relative free energy results☆38Updated 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…☆52Updated 10 months ago
- An open set of tools for automating tasks relating to small molecules☆64Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 10 months ago
- An application for configuring and running simulations with OpenMM☆62Updated 4 months ago
- Molecular docking with Alchemical Interaction Grids☆27Updated this week
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A suite of tools to explore protein structures with Protein Blocks☆28Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last week
- psi4+RDKit☆99Updated 2 years ago
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated last year