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
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 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
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- AstraZeneca add-ons to Orange.☆22Updated 4 years ago
- Dynamics PyMOL Plugin☆42Updated 10 months ago
- ☆33Updated 2 months ago
- To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.☆23Updated last week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆42Updated 9 months ago
- Cloud-based Drug Binding Structure Prediction☆35Updated this week
- 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
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆87Updated 6 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- The OpenMM Cookbook and Tutorials☆41Updated last year
- Structure-informed machine learning for kinase modeling☆53Updated last week
- some tools for working with protein (PDB) files in tensorflow☆11Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆42Updated last month
- pKa estimates for proteins using an ensemble approach☆27Updated 5 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated last month
- HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble…☆19Updated last year
- An open set of tools for automating tasks relating to small molecules☆64Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆53Updated 2 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆33Updated 6 months ago