Deciphering the free energy landscapes of SARS-CoV-2 wild type and Omicron variant interacting with human ACE2

PD Lan, DA Nissley, EP O'Brien, TT Nguyen… - The Journal of Chemical …, 2024 - pubs.aip.org
The binding of the receptor binding domain (RBD) of the SARS-CoV-2 spike protein to the
host cell receptor angiotensin-converting enzyme 2 (ACE2) is the first step in human viral …

Origin of the tight binding mode to ACE2 triggered by multi-point mutations in the omicron variant: A dynamic insight

X Zhao, D Xiong, S Luo, L Duan - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
The continuous spread of the newly emerged SARS-CoV-2 Omicron variant (B. 1.1. 529)
has become an important reason for the surge in COVID-19 infections. Its numerous mutated …

Binding of human ACE2 and RBD of omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern

S Kim, Y Liu, M Ziarnik, S Seo, Y Cao… - Journal of …, 2023 - Wiley Online Library
Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), the virus causing COVID‐
19, has continued to mutate and spread worldwide despite global vaccination efforts. In …

Key residues of the receptor binding domain in the spike protein of SARS-CoV-2 mediating the interactions with ACE2: a molecular dynamics study

Y Yang, Y Zhang, Y Qu, C Zhang, XW Liu, M Zhao… - Nanoscale, 2021 - pubs.rsc.org
The widespread coronavirus disease 2019 (COVID-19) has been declared a global health
emergency. As one of the most important targets for antibody and drug developments, the …

Mechanistic insights into the effects of key mutations on SARS-CoV-2 RBD–ACE2 binding

A Aggarwal, S Naskar, N Maroli, B Gorai… - Physical Chemistry …, 2021 - pubs.rsc.org
Some recent SARS-CoV-2 variants appear to have increased transmissibility compared to
the original strain. An underlying mechanism could be the improved ability of the variants to …

SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study

HL Nguyen, TQ Nguyen, MS Li - The Journal of Physical …, 2024 - ACS Publications
The emergence of the variant of concern Omicron (B. 1.1. 529) of severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) exacerbates the COVID-19 pandemic due to its high …

Decreased interfacial dynamics caused by the N501Y mutation in the SARS-CoV-2 S1 spike: ACE2 complex

WS Ahmed, AM Philip, KH Biswas - Biophysical Journal, 2022 - cell.com
Corona virus disease of 2019 (COVID-19) caused by severe acute respiratory syndrome
corona virus 2 (SARS-CoV-2) has caused a massive health crisis across the globe, with …

Scanning the RBD-ACE2 molecular interactions in Omicron variant

SL Rath, AK Padhi, N Mandal - Biochemical and biophysical research …, 2022 - Elsevier
The emergence of new SARS-CoV-2 variants poses a threat to the human population where
it is difficult to assess the severity of a particular variant of the virus. Spike protein and …

Riding the wave: Unveiling the conformational waves from RBD of SARS-CoV-2 spike protein to ACE2

N Maroli - The Journal of Physical Chemistry B, 2023 - ACS Publications
The binding affinity between angiotensin-converting enzyme 2 (ACE2) and the receptor-
binding domain (RBD) plays a crucial role in the transmission and reinfection of SARS …

The Recognition Pathway of the SARS-CoV-2 Spike Receptor-Binding Domain to Human Angiotensin-Converting Enzyme 2

C Peng, X Lv, Z Zhang, J Lin, D Li - Molecules, 2024 - mdpi.com
COVID-19 caused by SARS-CoV-2 has spread around the world. The receptor-binding
domain (RBD) of the spike protein of SARS-CoV-2 is a critical component that directly …