michellab / BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
☆77Updated last month
Related projects: ⓘ
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆58Updated last year
- Modeling with limited data☆54Updated 5 months ago
- FreeSASA Python Module☆44Updated 10 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆89Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- Simple protein-ligand complex simulation with OpenMM☆70Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆57Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆70Updated 2 weeks ago
- pythonic interface to virtual screening software☆84Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆85Updated last year
- An application for configuring and running simulations with OpenMM☆53Updated 7 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated 2 weeks ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆52Updated last year
- Trusted force field files for gromacs☆38Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆73Updated last year
- 📐 Symmetry-corrected RMSD in Python☆80Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆66Updated 3 months ago
- An interoperable Python framework for biomolecular simulation.☆71Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆131Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆105Updated last year
- Structure-informed machine learning for kinase modeling☆50Updated this week
- ☆47Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆144Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆39Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆46Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆61Updated this week
- Kinase-focused fragment library☆61Updated last month