Simulation-Enabled Estimation of Kinetic Rates - Version 2
☆36Dec 10, 2025Updated 8 months ago
Alternatives and similar repositories for seekr2
Users that are interested in seekr2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.☆24Aug 11, 2026Updated 2 weeks ago
- Advanced tutorials for WESTPA 2.0☆16Feb 27, 2026Updated 6 months ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 11 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆17Apr 16, 2025Updated last year
- binding free energy estimator 2☆147Aug 17, 2026Updated last week
- 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.
- ☆25Feb 28, 2023Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆40Sep 16, 2025Updated 11 months ago
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 5 months ago
- LOOS: a lightweight object-oriented structure analysis library☆131Jul 9, 2026Updated last month
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Aug 16, 2026Updated 2 weeks ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 6 months ago
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 4 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.
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 23, 2026Updated last month
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆60Aug 21, 2026Updated last week
- ☆51Jun 15, 2026Updated 2 months ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- ☆29May 5, 2025Updated last year
- High level API for using machine learning models in OpenMM simulations