kamerlinlab / KIFLinks
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
☆31Updated last month
Alternatives and similar repositories for KIF
Users that are interested in KIF are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆79Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 3 weeks ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 3 weeks ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 months ago
- ☆21Updated 10 months ago
- ☆28Updated 5 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 months ago
- ☆18Updated 3 years ago
- ☆69Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- ☆30Updated 2 years ago
- ☆25Updated 7 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆37Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 4 months ago
- ☆51Updated 5 months ago
- Free Parametrization for Small Molecules☆42Updated this week
- Code for ApoDock☆20Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- Molecular Dynamics for Experimentalists☆63Updated last week
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago