paulshamrat / ColabMDA
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
☆13Updated 4 months ago
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☆60Updated this week
- MD pharmacophores and virtual screening☆33Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 9 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- Ligand-Protein Interaction Mapping☆50Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆42Updated last week
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Code for ApoDock☆20Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- Quick mapping of Uniprot sequences to PDB structures☆31Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- ☆12Updated 4 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 3 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆32Updated last month
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- ☆21Updated 5 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Open-source online virtual screening tools for large databases☆20Updated 10 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆28Updated last week
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- Analysis of alphafold and colabfold results☆27Updated this week
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year