BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics on graphical processor units.
☆18Jul 22, 2026Updated this week
Alternatives and similar repositories for BLaDE
Users that are interested in BLaDE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Adaptive landscape flattening scripts for MSLD☆18Jul 14, 2026Updated 2 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆40Sep 4, 2024Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆172Jun 5, 2026Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- AI Agents on 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.
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated last month
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- Locally-Scaled Diffusion Maps, DM-d-MD☆12May 12, 2016Updated 10 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- ☆10May 17, 2021Updated 5 years ago
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 3 months ago
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆16Jan 25, 2026Updated 6 months ago
- ☆14Jul 16, 2020Updated 6 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆76Jun 30, 2026Updated 3 weeks ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 7 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆12Jun 16, 2023Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Jul 7, 2026Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- ☆90Jul 19, 2023Updated 3 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Add CMAP parameters into common AMBER prmtop file☆14Sep 12, 2021Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 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.
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- One script to replace every outdated tool that Apple ships on macOS with modern versions via Homebrew☆16Jul 18, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Jul 17, 2026Updated last week
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Spectral Gap Optimization of Parameters☆18Mar 28, 2020Updated 6 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 years ago