bigginlab / OxCompBioLinks
Materials for the oxford computational biochemistry course including python
☆48Updated 2 years ago
Alternatives and similar repositories for OxCompBio
Users that are interested in OxCompBio are comparing it to the libraries listed below
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆37Updated 10 months ago
- Lab policies, training, style guides, etc.☆35Updated last year
- A collections of scripts for working molecular dynamics simulations☆44Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- ☆40Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last month
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆67Updated last month
- The MDAnalysis Toolkits Registry☆18Updated this week
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- Calculation of interatomic interactions in molecular structures☆101Updated 10 months ago
- pKa estimates for proteins using an ensemble approach☆28Updated last week
- 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
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆18Updated 4 years ago
- ☆45Updated 2 months ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last month
- ☆37Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated 3 weeks ago
- The OpenMM Cookbook and Tutorials☆45Updated last year
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆12Updated last year