wells-wood-research / drMD
Molecular Dynamics for Experimentalists
☆49Updated this week
Alternatives and similar repositories for drMD:
Users that are interested in drMD are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆56Updated 3 weeks ago
- ☆12Updated 4 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆17Updated 7 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆43Updated 2 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆64Updated 5 months ago
- ☆86Updated 2 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆42Updated last month
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆48Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆45Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆56Updated 2 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆114Updated last week
- MM/PBSA binding free energy calculation☆23Updated 9 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆27Updated 8 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆52Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆28Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆28Updated 9 months ago
- ☆55Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆28Updated 3 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 3 months ago
- Trusted force field files for gromacs☆45Updated 4 months ago