durrantlab / molmodaLinks
MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.
☆19Updated last week
Alternatives and similar repositories for molmoda
Users that are interested in molmoda are comparing it to the libraries listed below
Sorting:
- Ligand-Protein Interaction Mapping☆63Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆117Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆82Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 3 weeks ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆43Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆35Updated 7 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Updated last month
- ☆98Updated 8 months ago
- A Python framework for the rapid modeling of glycans☆17Updated 3 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated this week
- Quick mapping of Uniprot sequences to PDB structures☆35Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 2 weeks ago
- ☆17Updated 7 months ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months 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…☆62Updated 8 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆57Updated 6 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆110Updated last week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- PandaDock: A Physics-Based Molecular Docking using Python☆82Updated 3 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated this week
- ☆52Updated 7 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆51Updated 6 months ago
- GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…☆67Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year