moldyn / MoSAIC
Correlation-based feature selection of Molecular Dynamics simulations
☆27Updated 3 months ago
Alternatives and similar repositories for MoSAIC:
Users that are interested in MoSAIC are comparing it to the libraries listed below
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆14Updated 7 months ago
- The OpenMM Cookbook and Tutorials☆41Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆23Updated 2 weeks ago
- ☆33Updated 6 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated 10 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated this week
- ☆15Updated 2 years ago
- ☆29Updated last year
- A python module to plot secondary structure schemes☆25Updated last year
- Deep Boosted Molecular Dynamics☆12Updated 6 months ago
- ☆25Updated last year
- ☆10Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 8 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated last week
- Sire Molecular Simulations Framework☆49Updated last week
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- protein conformational spaces meet machine learning☆46Updated 3 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆28Updated 9 months ago
- ☆12Updated last month