openmm / openmm-cookbookLinks
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:
- ☆35Updated 9 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Dock organometallic compounds to proteins/DNA/biomolecules☆16Updated last week
- Package for consistent reporting of relative free energy results☆39Updated last month
- Sire Molecular Simulations Framework☆56Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆47Updated 3 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 10 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated this week
- ☆62Updated last week
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years 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 11 months ago
- ☆68Updated 11 months ago
- ☆40Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆39Updated last year
- A python module to plot secondary structure schemes☆25Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 2 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 11 months ago
- Useful Collective Variables for OpenMM☆13Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated 2 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆57Updated 5 months ago
- ☆65Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- development repository for PyInteraph2☆22Updated 2 months ago
- Machine learning accelerated docking screens☆53Updated 4 months ago