TheBiomics / Molecular-DynamicsLinks
☆20Updated last year
Alternatives and similar repositories for Molecular-Dynamics
Users that are interested in Molecular-Dynamics are comparing it to the libraries listed below
Sorting:
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆69Updated 6 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆70Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Molecular Dynamics for Experimentalists☆58Updated last week
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆69Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆49Updated 6 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆74Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆14Updated 6 months ago
- Fully automated high-throughput MD pipeline☆62Updated 3 weeks ago
- Jupyter Notebooks for Molecular Dynamics☆42Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated 3 weeks ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆38Updated last year
- Ligand-Protein Interaction Mapping☆56Updated 2 months ago
- ☆92Updated 4 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 5 months ago
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 3 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- ☆50Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Screening protocol with AUTODOCK-GPU☆12Updated 2 years ago
- PandaDock: A Physics-Based Molecular Docking using Python☆70Updated this week
- ☆11Updated 4 years ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated last year
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆37Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month