wolberlab / OpenMMDLLinks
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
☆146Updated this week
Alternatives and similar repositories for OpenMMDL
Users that are interested in OpenMMDL are comparing it to the libraries listed below
Sorting:
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆114Updated 10 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆83Updated 3 months ago
- binding free energy estimator 2☆126Updated last week
- ☆93Updated 6 months ago
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆164Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- ☆67Updated 2 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆157Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- ☆77Updated 3 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆58Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆23Updated 7 months ago
- The public versio☆62Updated 2 years ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆128Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- PandaDock: A Physics-Based Molecular Docking using Python☆74Updated last month
- Molecular Dynamics for Experimentalists☆63Updated 2 weeks ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago
- BitBIRCH clustering algorithm☆92Updated last month
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆91Updated 5 months ago