pierrepo / PBxplore
A suite of tools to explore protein structures with Protein Blocks
☆28Updated 4 years ago
Alternatives and similar repositories for PBxplore:
Users that are interested in PBxplore are comparing it to the libraries listed below
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- MMTSB Tool Set☆31Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Analysis of non-covalent interactions in MD trajectories☆55Updated 2 months ago
- pKa estimates for proteins using an ensemble approach☆27Updated 5 months ago
- development repository for PyInteraph2☆22Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- ☆33Updated 6 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- The OpenMM Cookbook and Tutorials☆41Updated last year
- Cloud-based Drug Binding Structure Prediction☆35Updated 2 weeks ago
- ☆37Updated 2 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆42Updated 10 months ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- PACKMAN: PACKing and Motion ANalysis☆35Updated 8 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated this week
- Software for the prediction of FRET data from conformational ensembles.☆23Updated 3 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 3 years ago
- JupyterLab extension for py3Dmol☆19Updated 3 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated last year
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆43Updated 2 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆57Updated 2 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆28Updated last year
- Calculation of interatomic interactions in molecular structures☆88Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month