Collection of awesome LLM apps with AI Agents and RAG using OpenAI, Anthropic, Gemini and opensource models.

Leveraging Protein Language Models and Structure-Based protein design with Genetic Algorithms

Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

Predicts small molecule - protein interaction affinities using convolutional representations of distance-dependent interactions with attention learning (CORDIAL).

A beautiful, simple, clean, and responsive Jekyll theme for academics

llm agent for drug discovery

MCP for Rowan https://rowansci.com/

Official Implementation of PocketVina

Python package to run molecular dynamics simulation of a protein-ligand complex with just a few lines

A virtual lab of LLM agents for science research

STORMM: Structure and TOpology Replica Molecular Mechanics

A command-line interface and Python library for generating AlphaFold3 input files.

A simple toy training code to help understand the difference between diffusion and flow matching

Let LLM run your MDs.

CUDA Library Samples

A collection of software for protein structure prediction and design

Colab Notebooks covering deep learning tools for biomolecular structure prediction and design

AlphaFold 3 inference pipeline.

Generative modeling of molecular dynamics trajectories

metrics for residue flexibility

Code for the ProteinMPNN paper

Toolbox for molecular animations in Blender, powered by Geometry Nodes.