KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
☆35Aug 8, 2026Updated 2 months ago
Alternatives and similar repositories for KIF
Users that are interested in KIF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆72Jan 3, 2025Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated 3 months ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 11 months ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆25Sep 26, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆13Mar 9, 2022Updated 4 years ago
- Self-supervised neural nets to understand protein mutations☆40Sep 28, 2026Updated last month
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 5 months ago
- ☆14Feb 25, 2026Updated 8 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Aug 2, 2026Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Deep Boosted Molecular Dynamics☆13Aug 27, 2024Updated 2 years ago
- ☆20Nov 10, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- ☆23Dec 11, 2024Updated last year
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- ☆15Jun 11, 2024Updated 2 years ago
- Analysis of contacts in molecular dynamics trajectories☆48Nov 4, 2019Updated 6 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 2 weeks ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆73Mar 30, 2026Updated 7 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆152Feb 12, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 8 months ago
- Jupyter Notebooks for Molecular Dynamics☆44Jul 13, 2025Updated last year
- Tools for assessing convergence of Molecular Dynamics simulations by error analysis of calculated ensemble averages and free energies☆15Jan 4, 2024Updated 2 years ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated last year
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- ☆32Oct 19, 2023Updated 3 years ago
- ☆91Jul 19, 2023Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆21Oct 31, 2019Updated 6 years ago
- ☆95Sep 25, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆44Jul 24, 2026Updated 3 months ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆17Sep 14, 2018Updated 8 years ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Collective variables by artificial neural networks☆11Mar 16, 2022Updated 4 years ago