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Dependence of Structure and Dynamics of Novel SARS-CoV-2 on Temperature and Humidity in the Atmosphere

Soumya Rath

Soumya Rath studies proteins in diseases at the National Inst. of Technology Warangal, where she is an Asst. Professor in the Dept. of Biotechnology

Award from the COVID-19 HPC Consortium
Investigators: Soumya Rath, Kishant Kumar
Affiliation: National Institute of Technology Warangal

The havoc caused by the novel SARS-CoV-2 coronavirus has spread across almost all the nations of the world. The pandemic took place due to the highly contagious nature of the virus which can be easily transmitted from humans to humans. Others in the coronavirus family of viruses such as SARS and MERS have infected individuals. However, they gradually disappeared in  hot and humid conditions. Data obtained from countries with higher temperatures and humidity also indicate a low propensity of infection. This work studies whether the virus undergoes any biophysical changes in response to changes in atmospheric conditions, mainly temperature and humidity. The study uses molecular dynamics (MD) simulations that solve Newton’s law of motion and deterministically determine the position and momentum of atoms in a system. The virus structural proteins will be modeled first in atomistic and later in coarse-grained (CG) methods and then the difference in dynamics would be analyzed. This study would open a new dimension in the characterization of SARS-CoV-2 and future corona family class of viruses in prevention, categorization, and drug designing aspects.

Publications: "Investigation of the effect of temperature on the structure of SARS-Cov-2 Spike Protein by Molecular Dynamics Simulations"


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The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high-performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, the NERSC Center serves more than 7,000 scientists at national laboratories and universities researching a wide range of problems in combustion, climate modeling, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. Department of Energy. »Learn more about computing sciences at Berkeley Lab.