paulshamrat / ColabMDALinks
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
☆14Updated this week
Alternatives and similar repositories for ColabMDA
Users that are interested in ColabMDA are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆63Updated last month
- Molecular Dynamics for Experimentalists☆62Updated last week
- Ligand-Protein Interaction Mapping☆57Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆18Updated 8 months ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆36Updated 3 weeks ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆71Updated 4 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆92Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated 2 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆34Updated last month
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆13Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- Code for ApoDock☆20Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- ☆21Updated 7 months ago
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 3 weeks ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- ☆17Updated 4 months ago