MobleyLab / bluesLinks
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
☆33Updated 2 months ago
Alternatives and similar repositories for blues
Users that are interested in blues are comparing it to the libraries listed below
Sorting:
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 11 months ago
- ☆44Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- ☆21Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated last week
- psi4+RDKit☆102Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Weighted Ensemble simulation framework in Python☆56Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years 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
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 9 months ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Alchemical mutation scoring map☆39Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- A comprehensive toolkit for predicting free energies☆55Updated 7 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last month