2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions
Keyword(s):
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).
2020 ◽
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2017 ◽
Vol 19
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pp. 32184-32215
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2009 ◽
Vol 5
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pp. 459-467
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2008 ◽
Vol 129
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pp. 174503
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pp. 14447-14458
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pp. 273-281
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Vol 66
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pp. 2687-2702
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