Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session M04: COVID I. Physics of COVID-19 and Pandemics
8:00 AM–11:00 AM,
Wednesday, March 16, 2022
Room: McCormick Place W-176C
Sponsoring
Units:
DBIO GMED
Chair: Ben Greenbaum, Memorial Sloan Kettering Cancer Center
Abstract: M04.00005 : Binding Mechanism of SARS-CoV(-2) into hACE2 Receptor*
9:12 AM–9:24 AM
Presenter:
Narayan P Adhikari
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Authors:
Narayan P Adhikari
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Bidhya Thapa
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Rajendra P Koirala
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Shyam P Khanal
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Jhulan Powrel
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Lokendra S Dhami
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
Lalit Dhami
(Central Department of Physics Tribhuvan University Kathmandu Nepal)
We have investigated the entry pathways and energy variation during the interaction of SARS-CoV(-2) and hACE2 receptor protein. Classical molecular dynamics (MD) simulation has been carried out for the purpose. In this study, three important binding regions between SARS-CoV(-2) and hACE2 have been detected. The binding is supported by several interactions like hydrogen bonding, salt bridges, hydrophobic interactions, electrostatics and van der Waals. The outcomes of MD simulations are analysed by estimating free energy change taking displacement of virus molecule from human protein receptor as the reaction coordinates. The binding free energy differences (~1.9 kcal/mol) of SARS-CoV and SARS-CoV-2 to hACE2 receptor explains why SARS-CoV-2 is more severe than SARS-CoV. Further to understand the strengths of different forms of the SARS-COV-2 virus we have studied the binding free energy of its different variants like beta and gamma.
*The World Academy of Sciences (TWAS) ITALY, Grants number: RG 20-316
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