michellab / BioSimSpaceLinks
Code and resources for the EPSRC BioSimSpace project.
☆78Updated 3 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☆133Updated 3 weeks ago
- Calculation of interatomic interactions in molecular structures☆112Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago
- Modeling with limited data☆59Updated 5 months ago
- 📐 Symmetry-corrected RMSD in Python☆108Updated 3 months ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- An application for configuring and running simulations with OpenMM☆75Updated last month
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated this week
- FreeSASA Python Module☆58Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 4 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- Analysis of non-covalent interactions in MD trajectories☆65Updated 11 months ago
- ☆77Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆162Updated 3 months ago
- The public versio☆73Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆138Updated this week
- psi4+RDKit☆104Updated 6 months ago