Input files and binding free energy values from our benchmark with QuantumBind-RBFE
☆16Apr 16, 2025Updated last year
Alternatives and similar repositories for quantumbind_rbfe
Users that are interested in quantumbind_rbfe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated 2 months ago
- Free Parametrization for Small Molecules☆53May 12, 2026Updated last week
- ☆23Aug 25, 2023Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated last month
- Package for consistent reporting of relative free energy results☆42May 12, 2026Updated last week
- 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.
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year
- DyNoPy☆11Sep 5, 2024Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated last year
- ☆13Jun 7, 2024Updated last year
- EvolveX, a de novo antibody computational design pipeline.☆23Sep 18, 2025Updated 8 months ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆29Mar 20, 2025Updated last year
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 5 years ago
- ☆15May 29, 2024Updated 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.
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 8 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Feb 25, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆163Apr 28, 2026Updated 3 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- mdml: Deep Learning for Molecular Simulations☆54May 17, 2025Updated last year
- Alchemical mutation scoring map☆42Mar 19, 2026Updated 2 months ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 9 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- ☆11Aug 13, 2025Updated 9 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆79Mar 23, 2026Updated last month
- Neural relational inference for molecular dynamics simulations☆60May 30, 2023Updated 2 years ago
- Disordered protein ensemble prediction☆14Apr 2, 2026Updated last month
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22May 5, 2026Updated 2 weeks ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 2 weeks 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.
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- ☆31Mar 11, 2026Updated 2 months ago
- ☆27Jul 3, 2024Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated last month
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Versatile human antibody sequence design☆22Apr 12, 2026Updated last month