openmm / openmm-cookbook
The OpenMM Cookbook and Tutorials
☆43Updated last year
Alternatives and similar repositories for openmm-cookbook
Users that are interested in openmm-cookbook are comparing it to the libraries listed below
Sorting:
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆16Updated 2 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated last week
- development repository for PyInteraph2☆22Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 9 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- A python module to plot secondary structure schemes☆25Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated 2 weeks ago
- ☆35Updated 8 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- Fully automated high-throughput MD pipeline☆60Updated last week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆39Updated this week
- ☆59Updated this week
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated last month
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated last week
- Sire Molecular Simulations Framework☆54Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆57Updated 2 months ago
- Useful Collective Variables for OpenMM☆13Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated this week
- ☆68Updated 10 months ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 10 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago