Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
☆55May 30, 2025Updated last year
Alternatives and similar repositories for MD-TASK
Users that are interested in MD-TASK are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆44Jul 24, 2026Updated 3 months ago
- Normal Mode Wizard☆10Oct 8, 2023Updated 3 years ago
- PCA and normal mode analysis of proteins☆21May 16, 2024Updated 2 years ago
- Software for analyzing multiple protein-protein interaction docking solutions, calculating contact regions using mdtraj, and visualizing …☆12Jun 16, 2017Updated 9 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python program, based on Prody, for pathogenicity prediction of human missense variants☆10Jun 29, 2021Updated 5 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years 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
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Updated this week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Analysis of contacts in molecular dynamics trajectories☆48Nov 4, 2019Updated 7 years ago
- ☆23Dec 11, 2024Updated last year
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 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.
- ☆19Aug 18, 2026Updated 2 months ago
- MD pharmacophores and virtual screening☆35Dec 15, 2023Updated 2 years ago
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- ☆15Jun 26, 2018Updated 8 years ago
- ☆10Jul 24, 2022Updated 4 years ago
- ☆17Jan 13, 2026Updated 9 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 5 months 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.
- a VMD plugin for binding affinity prediction using end-point free energy methods☆30Apr 23, 2016Updated 10 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Updated this week
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 6 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- ProLint 2.0: a scalable framework for the analysis of biomolecular interactions in MD simulations.☆12Jun 14, 2026Updated 4 months ago
- A pocket volume analyzer for use in protein modeling.☆65Oct 2, 2022Updated 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.
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆72Jan 3, 2025Updated last year
- Weighted Ensemble simulation framework in Python☆61Oct 13, 2026Updated 3 weeks ago
- Winter is coming...☆15Jan 23, 2019Updated 7 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 7 months ago
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 years ago