bowman-lab / ensparaLinks
Modeling molecular ensembles with scalable data structures and parallel computing
☆36Updated this week
Alternatives and similar repositories for enspara
Users that are interested in enspara are comparing it to the libraries listed below
Sorting:
- ☆72Updated this week
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Modeling with limited data☆59Updated 3 months ago
- ☆39Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- An application for configuring and running simulations with OpenMM☆74Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated this week
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- ☆45Updated 5 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- Weighted Ensemble simulation framework in Python☆58Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 3 weeks 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…☆54Updated last year
- Force Fields☆65Updated 8 months ago
- Adding hydrogens to molecular models☆49Updated 2 weeks ago
- Calculation of interatomic interactions in molecular structures☆108Updated last year
- ☆44Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- ☆56Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆80Updated 3 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Structure-informed machine learning for kinase modeling☆58Updated this week