michellab / BioSimSpaceLinks
Code and resources for the EPSRC BioSimSpace project.
☆78Updated 2 months ago
Alternatives and similar repositories for BioSimSpace
Users that are interested in BioSimSpace are comparing it to the libraries listed below
Sorting:
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆131Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- ☆77Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆75Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Trusted force field files for gromacs☆63Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆161Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated 2 weeks ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated 2 weeks ago
- Modeling with limited data☆59Updated 4 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆89Updated 3 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- psi4+RDKit☆104Updated 6 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆44Updated 3 years ago
- Kinase-focused fragment library☆67Updated this week
- Analysis of non-covalent interactions in MD trajectories☆64Updated 10 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 2 months ago
- Molecular bloom filter tool☆126Updated 3 months ago