wells-wood-research / drMDLinks
Molecular Dynamics for Experimentalists
☆62Updated last week
Alternatives and similar repositories for drMD
Users that are interested in drMD are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆64Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆71Updated 4 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated last week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆66Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 3 weeks ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 7 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆36Updated 3 weeks ago
- Ligand-Protein Interaction Mapping☆58Updated 3 months ago
- ☆93Updated 5 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated this week
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated last month
- ☆11Updated 4 years ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆34Updated last month
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated last month
- A Consensus Docking Plugin for PyMOL☆75Updated last year
- ☆68Updated last year
- A python module to plot secondary structure schemes☆25Updated last year
- Analysis of alphafold and colabfold results☆31Updated last month
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆14Updated this week