Title: Dynamics of SARS-CoV-2 spike protein in open and closed states and identification of key structural perturbations upon mutations

Type Dataset Saman Fatihi, Deepanshi, Surabhi Rathore, Nidhi Jatana, Lipi Thukral (2020): Dynamics of SARS-CoV-2 spike protein in open and closed states and identification of key structural perturbations upon mutations. Zenodo. Dataset. https://zenodo.org/record/3833763

Authors: Saman Fatihi (CSIR-Institute of Genomics and Integrative Biology, Sukhdev Vihar, Mathura Road, New Delhi, India) ; Deepanshi (CSIR-Institute of Genomics and Integrative Biology, Sukhdev Vihar, Mathura Road, New Delhi, India) ; Surabhi Rathore (CSIR-Institute of Genomics and Integrative Biology, Sukhdev Vihar, Mathura Road, New Delhi, India) ; Nidhi Jatana (CSIR-Institute of Genomics and Integrative Biology, Sukhdev Vihar, Mathura Road, New Delhi, India) ; Lipi Thukral (CSIR-Institute of Genomics and Integrative Biology, Sukhdev Vihar, Mathura Road, New Delhi, India) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

The SARS-Cov-2 spike protein resides on the exterior surface of the coronavirus, and therefore, acts as the first point of contact that mediates cell attachment and fusion.  During this process, it undergoes dramatic conformational changes upon host receptor binding. We are leveraging high-performance computing to identify these structural perturbations in wildtype and mutant spike protein models. The files contain structures from molecular dynamics simulations of closed SARS-Cov-2 spike protein embedded in POPC membrane.

More information

• DOI: 10.5281/zenodo.3833763

Subjects

• molecular dynamics simulations, SARS-Cov-2 spike protein, mutation

Dates

• Publication date: 2020
• Issued: May 19, 2020

Rights

• https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

Relateditems