PROJECT #16605 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

This series of GPU projects to simulation the Nonstructural protein 12 (nsp12) and Nonstructural protein 14 (nsp14) complexes.

We will screen existing FDA-approved NTP analog drugs (e.g.

Ribirine).

We aim to repurpose drugs that can inhibit SARS-CoV-2 replication 16600: Nonstructural protein 14 and 10 (nsp14-ExoN & nsp 10) of the SARS-CoV-2 in complex with a short nascent RNA containing Cladribine at 3'-terminal. 16602: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and ATP in active site 16603: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and ATP. 16604: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and GTP. 16605: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and ATP. 16606: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and ATP. 16607: Nonstructural protein 12, 7 and 8 of the SARS-CoV-2 in complex with a short nascent RNA , template RNA and ATP..

PROJECT INFO

Manager(s): Prof. Xuhui Huang

Institution: Hong Kong University of Science and Technology

PROJECT WORK UNIT SUMMARY

Atoms: 208,201

Core: OPENMM_22

Status: Public