michellab / BioSimSpaceLinks
Code and resources for the EPSRC BioSimSpace project.
☆78Updated 5 months ago
Alternatives and similar repositories for BioSimSpace
Users that are interested in BioSimSpace are comparing it to the libraries listed below
Sorting:
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆76Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Calculation of interatomic interactions in molecular structures☆118Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- ☆77Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- Modeling with limited data☆60Updated last month
- Trusted force field files for gromacs☆68Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆37Updated 2 weeks ago
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- Weighted Ensemble simulation framework in Python☆59Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- ☆44Updated 3 years ago
- psi4+RDKit☆105Updated 8 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- ☆67Updated 9 months ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆62Updated last month
- Force Fields☆67Updated last year