COVID-19 Molecular Structure and Therapeutics Hub

What is This Hub?

A community data repository and curation service for Structure, Models, Therapeutics, Simulations related computations for research into the SARS-CoV-2 / COVID-19 / ”Coronavirus” pandemic maintained by The Molecular Sciences Software Institute (MolSSI) and BioExcel. This virus has spurred the entire scientific world into action looking for treatments and answers to help minimize its spread, its symptoms, and its fatalities. To help researchers and the community quickly provide their resources and expertise, this repository is meant to serve as a curated central repository of MM and MD input files, trajectories, analysis scripts, well-validated algorithms, and related data for immediate community access.

This project may serve as a prototype into a future, more general Hub of structural and simulation Data project. There may come a time as this project evolves that it naturally does become more general (or change to another specific focus), however, this project focuses on the SARS-CoV-2 pandemic for now and future evolutions can be dealt with as they arise.

A Central Reference for Community Simulation Data

The nature of this pandemic requires rapid, and flexible response. This repository, and the data within are designed to get the information out quickly. The repo seeks to provide the following information in a centralized location:

Due to the rapidly evolving nature of this hub, organization and requirements may change with time. However, no changes to the repository will remove user-submitted data. The maintainers may reach out to the original contributor to ask for additional information as needed.

The Website Itself

All content for this website (excluding external links) exist on a single Github repository. Data, HTML pages, CSS, etc. all live there.

This page is generated automatically from the GitHub through by Hugo and deployed through Netlify.

The symbols used to indicate “publication” and “preprint” are adapted from Thomas Shafee through Wikimedia Commons and are reused under its CC BY 4.0 license.