2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

03 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared to SARS-CoV based merely on "chemical intuition". In addition, we demonstrate that a broadly-used classical molecular dynamics force field – MMFF94 – is clearly incapable of reproducing DFT-based noncovalent interaction energetics for the systems at hand (despite being specifically parameterized for van der Waals interactions).


SARS coronavirus
ACE2 receptor
Noncovalent Interactions
Electronic Structure
B3LYP method
chemical intuition
Merck Molecular Force Field94

Supplementary materials

ESI 02.04.20


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