A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
☆10Jan 26, 2022Updated 4 years ago
Alternatives and similar repositories for PathDetect-SOM
Users that are interested in PathDetect-SOM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- ☆14Jun 4, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent s…☆21May 15, 2026Updated 2 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Deep Boosted Molecular Dynamics☆13Aug 27, 2024Updated last year
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆17Sep 23, 2025Updated 9 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready f…☆14Dec 29, 2023Updated 2 years ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆44Apr 26, 2024Updated 2 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆27Jul 21, 2024Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Protein structure descriptors and alignment based on 3D Zernike moments.☆41Apr 10, 2026Updated 3 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- 💠 A streamlined worfklow for Principal Component Analysis of molecular dynamics in PyMOL☆33Jun 13, 2026Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- SST2 implementation in openmm☆23Jul 9, 2026Updated last week
- Weighted Ensemble simulation framework in Python☆61Jun 1, 2026Updated last month
- A versatile and interactive package for solving crystal structures from powder diffraction data☆14Updated this week
- protein embedding project☆12May 3, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- ☆90Jul 19, 2023Updated 3 years ago
- ☆40Jun 4, 2024Updated 2 years ago
- Deep generative modeling of protein structural ensembles☆39May 27, 2026Updated last month
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- Python Tools for NAMD☆24May 7, 2025Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jul 7, 2026Updated 2 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆28Jan 9, 2024Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆67Apr 28, 2026Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 3 months ago
- 好的CADD教程,资源总结☆26Apr 8, 2024Updated 2 years ago
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- repository associated to our pipeline for lipid dynamics☆15Jun 17, 2024Updated 2 years ago
- ☆12Apr 21, 2026Updated 3 months ago