Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
☆38Jun 6, 2026Updated last week
Alternatives and similar repositories for PathGennie
Users that are interested in PathGennie are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated 2 years ago
- ☆18Apr 13, 2026Updated 2 months ago
- Finding patch of conserved amino acid sites in 3D structure☆14Apr 13, 2025Updated last year
- Code for running BinderFlow☆66Nov 21, 2025Updated 6 months ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆49Nov 20, 2025Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 10 months ago
- AI-powered biologics design campaign agent — multi-agent orchestration with BoltzGen, PXDesign, Protenix, and 200+ cloud tools. Antibodie…☆81May 21, 2026Updated 3 weeks ago
- ☆50Updated this week
- Free Parametrization for Small Molecules☆65May 25, 2026Updated 2 weeks ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆23Mar 13, 2026Updated 3 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 7 months ago
- ☆91Mar 31, 2026Updated 2 months ago
- ☆19May 16, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated 2 months ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- 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
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆90Oct 6, 2025Updated 8 months ago
- Molecular dynamics simulations with an LLM agent☆241Jan 9, 2026Updated 5 months ago
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆87Dec 21, 2025Updated 5 months ago
- Tutorials and additional documentation for the WESTPA suite☆16Oct 20, 2025Updated 7 months ago
- Energy-guided binder design pipeline built on BindCraft☆18Jun 6, 2025Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆47Jun 24, 2025Updated 11 months 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.
- ☆45Jan 10, 2024Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17May 22, 2020Updated 6 years ago
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- ☆26Mar 9, 2026Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆45Dec 16, 2022Updated 3 years ago
- ☆29Aug 8, 2025Updated 10 months ago
- ☆27Jan 29, 2026Updated 4 months ago
- TS2CG version 2☆27Apr 18, 2026Updated last month
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- 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.
- Python implementation of the string method to compute the minimum energy path between two points on any 2-dimensional energy landscape.☆13May 13, 2024Updated 2 years ago
- PDBench is a dataset and software package for evaluating fixed-backbone sequence design algorithms.☆32Jan 17, 2023Updated 3 years ago
- Protein discovery tool for mining in the Alphafold database based on the position of few amino acids.☆33Jun 4, 2026Updated last week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆250Sep 29, 2025Updated 8 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆53Updated this week
- ☆85Jul 19, 2023Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 2 months ago