Project Description
SARS-CoV-2 virus has 29 proteins. Only 8 of them have experimentally determined structures. We will use MELD x MD, an accelerated Molecular Dynamics approach, to compute the native structures of the 19 of them that are small enough to be handled by this method. MELD x MD complements other approaches — knowledge-based and machine learning, for example — in also providing physical ensembles with Boltzmann conformational distributions. These MD models can be useful for understanding motions, mechanisms and in drug discovery.
This project is part of the COVID-19 HPC Consortium.
Project Utilization
| Number of Jobs Run To-Date | Node Hours Used To-Date | Number of Jobs Running Now | Nodes in Use Now |
|---|---|---|---|
| 0 | 0 | 0 | 0 |
