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 Dissociation of the Protein Complexes
Author(s) -
Saheb Dutta,
Bhavana Panthi,
Amalendu Chandra
Publication year - 2022
Publication title -
the journal of physical chemistry b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.864
H-Index - 392
eISSN - 1520-6106
pISSN - 1520-5207
DOI - 10.1021/acs.jpcb.2c00833
Subject(s) - chemistry , spike protein , molecular dynamics , covid-19 , dissociation (chemistry) , energy landscape , hydrogen bond , atom (system on chip) , electrostatics , interaction energy , chemical physics , crystallography , biophysics , computational chemistry , molecule , biochemistry , biology , medicine , disease , organic chemistry , pathology , infectious disease (medical specialty) , computer science , embedded system
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