Molecular Dynamics for Experimentalists
☆66Nov 18, 2025Updated 3 months ago
Alternatives and similar repositories for drMD
Users that are interested in drMD are comparing it to the libraries listed below
Sorting:
- Let LLM run your MDs.☆248Sep 18, 2025Updated 5 months ago
- ☆21Oct 9, 2025Updated 5 months ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆21Oct 31, 2025Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Code for deep learning guided design of dynamic proteins☆32Jul 16, 2024Updated last year
- DeepViscosity is a deep learning ANN model developed to predict high concentrated monoclonal antibody viscosity classes (Low <= 20cps, Hi…☆22Feb 23, 2026Updated 2 weeks ago
- ☆12Oct 9, 2024Updated last year
- mdml: Deep Learning for Molecular Simulations☆53May 17, 2025Updated 9 months ago
- GATSol, an enhanced predictor of protein solubility through the synergy of 3D structure information and large language modeling☆18Sep 7, 2024Updated last year
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 3 weeks ago
- A Nextflow pipeline that creates reliable, structure-informed MSAs of thousands of protein sequences which can supplement structural info…☆11Nov 19, 2025Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 1, 2026Updated last week
- ☆20Dec 15, 2025Updated 2 months ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆23Mar 6, 2025Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 8 months ago
- Efficient manipulation of protein structures in Python☆63Sep 27, 2025Updated 5 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆59Aug 2, 2025Updated 7 months ago
- ☆14Oct 5, 2024Updated last year
- ☆13May 19, 2025Updated 9 months ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 3 months ago
- ☆11Aug 13, 2025Updated 6 months ago
- ☆22Apr 20, 2025Updated 10 months ago
- AlphaFold-initiated replica exchange protein docking☆90Jun 5, 2025Updated 9 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Feb 12, 2025Updated last year
- [ICML 2024] Floating Anchor Diffusion Model for Multi-motif Scaffolding☆31Aug 23, 2024Updated last year
- ☆68Apr 28, 2025Updated 10 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆25Sep 2, 2025Updated 6 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆154Updated this week
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- ☆21Dec 11, 2024Updated last year
- Geometric Algebra Flow Matching (GAFL) for Protein Backbone Generation☆17Oct 31, 2025Updated 4 months ago
- DeepSP is an antibody-specific surrogate CNN model that can generate 30 spatial properties of an antibody solely based on their sequences…☆19Feb 23, 2026Updated 2 weeks ago
- ☆15Mar 28, 2025Updated 11 months ago
- Predict the binding affinity of protein-protein complexes from structural data☆178Oct 3, 2025Updated 5 months ago
- Official repository for DiffPepBuilder and DiffPepDock tools☆119Oct 24, 2025Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated last month
- ☆144Aug 17, 2022Updated 3 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆67Dec 16, 2024Updated last year