bowman-lab / ensparaLinks
Modeling molecular ensembles with scalable data structures and parallel computing
☆36Updated last week
Alternatives and similar repositories for enspara
Users that are interested in enspara are comparing it to the libraries listed below
Sorting:
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- STORMM: Structure and TOpology Replica Molecular Mechanics☆73Updated last month
- An application for configuring and running simulations with OpenMM☆71Updated 3 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- ☆67Updated last month
- Calculation of interatomic interactions in molecular structures☆100Updated 10 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
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆44Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- ☆37Updated 10 months ago
- pKa estimates for proteins using an ensemble approach☆28Updated this week
- ☆54Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 3 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Modeling with limited data☆59Updated last week
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆48Updated last month
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- ☆15Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Trusted force field files for gromacs☆53Updated 8 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- ☆65Updated last year