Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
☆54Apr 30, 2025Updated 11 months ago
Alternatives and similar repositories for GNNImplicitSolvent
Users that are interested in GNNImplicitSolvent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Jan 16, 2024Updated 2 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆157Mar 25, 2026Updated 2 weeks ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Free Parametrization for Small Molecules☆52Feb 18, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- ☆18Jul 29, 2025Updated 8 months ago
- ☆54Jan 17, 2026Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- ☆10Jun 20, 2024Updated last year
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated this week
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 7 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last month
- A library to align rigid molecules and clusters☆12Mar 17, 2026Updated 3 weeks ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- Experimental and calculated small molecule hydration free energies☆136Apr 3, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆133Aug 12, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- CArbohydrate-Protein Site IdentiFier☆16Aug 22, 2023Updated 2 years ago
- Python library to determine the point group of molecular geometries☆13May 22, 2025Updated 10 months ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- ☆13Dec 5, 2024Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tani…☆15Sep 3, 2025Updated 7 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- ☆28Jul 2, 2025Updated 9 months ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆18Dec 24, 2024Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago