Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Key interacting residues between RBD of SARS-CoV-2 and ACE2 receptor: combination of molecular dynamics simulation and density functional calculation
B Jawad, P Adhikari, R Podgornik… - Journal of chemical …, 2021 - ACS Publications
The spike protein of SARS-CoV-2 binds to the ACE2 receptor via its receptor-binding
domain (RBD), with the RBD–ACE2 complex presenting an essential molecular target for …
domain (RBD), with the RBD–ACE2 complex presenting an essential molecular target for …
Molecular level dissection of critical spike mutations in SARS‐CoV‐2 variants of concern (VOCs): a simplified review
N Joshi, A Tyagi, S Nigam - ChemistrySelect, 2021 - Wiley Online Library
SARS‐CoV‐2 virus during its spread in the last one and half year has picked up critical
changes in its genetic code ie mutations, which have leads to deleterious epidemiological …
changes in its genetic code ie mutations, which have leads to deleterious epidemiological …
Spike residue 403 affects binding of coronavirus spikes to human ACE2
The bat sarbecovirus RaTG13 is a close relative of SARS-CoV-2, the cause of the COVID-19
pandemic. However, this bat virus was most likely unable to directly infect humans since its …
pandemic. However, this bat virus was most likely unable to directly infect humans since its …
Molecular rationale for SARS-CoV-2 spike circulating mutations able to escape bamlanivimab and etesevimab monoclonal antibodies
The purpose of this work is to provide an in silico molecular rationale of the role eventually
played by currently circulating mutations in the receptor binding domain of the SARS-CoV-2 …
played by currently circulating mutations in the receptor binding domain of the SARS-CoV-2 …
Investigation of nonsynonymous mutations in the spike protein of SARS-CoV-2 and its interaction with the ACE2 receptor by molecular docking and MM/GBSA …
RY Aljindan, AM Al-Subaie, AI Al-Ohali… - Computers in biology and …, 2021 - Elsevier
COVID-19 is an infectious and pathogenic viral disease caused by SARS-CoV-2 that leads
to septic shock, coagulation dysfunction, and acute respiratory distress syndrome. The …
to septic shock, coagulation dysfunction, and acute respiratory distress syndrome. The …
Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2
The association of the receptor binding domain (RBD) of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 …
coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 …
Allosteric cross-talk among spike's receptor-binding domain mutations of the SARS-CoV-2 South African variant triggers an effective hijacking of human cell receptor
The rapid and relentless emergence of novel highly transmissible SARS-CoV-2 variants,
possibly decreasing vaccine efficacy, currently represents a formidable medical and societal …
possibly decreasing vaccine efficacy, currently represents a formidable medical and societal …
VarEPS: an evaluation and prewarning system of known and virtual variations of SARS-CoV-2 genomes
Q Sun, C Shu, W Shi, Y Luo, G Fan, J Nie… - Nucleic acids …, 2022 - academic.oup.com
The genomic variations of SARS-CoV-2 continue to emerge and spread worldwide. Some
mutant strains show increased transmissibility and virulence, which may cause reduced …
mutant strains show increased transmissibility and virulence, which may cause reduced …
All-atom simulations of human ACE2-spike protein RBD complexes for SARS-CoV-2 and some of its variants: Nature of interactions and free energy diagrams for …
S Dutta, B Panthi, A Chandra - The Journal of Physical Chemistry …, 2022 - ACS Publications
The spike protein of SARS-CoV-2 is known to interact with the human ACE2 protein via its
receptor binding domain (RBD). We have investigated the molecular nature of this …
receptor binding domain (RBD). We have investigated the molecular nature of this …