opnhxroo | Knowledge4COVID-19

Property	Value
?:abstract	In this comutational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction the activates the catalytic activity of SARS-CoV-2 main protease The proton transfer thermodynamics is investigated for the apo ensyme (i e , without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease
is ?:annotates of	<https://research.tib.eu/covid-19/entity/opnhxroo_hasAnnotation_C1999216> <https://research.tib.eu/covid-19/entity/opnhxroo_hasAnnotation_C5203676>
?:creator	<https://research.tib.eu/covid-19/entity/Zanetti-Polzi%2C_L.%3B_Smith%2C_M.%3B_Chipot%2C_C.%3B_Gumbart%2C_J._C.%3B_Lynch%2C_D._L.%3B_Pavlova%2C_A.%3B_Smith%2C_J._C.%3B_Daidone%2C_I.>
?:license	unk
?:publication_isRelatedTo_Disease	<https://research.tib.eu/covid-19/entity/COVID-19>
is ?:relation_isRelatedTo_publication of	<https://research.tib.eu/covid-19/entity/opnhxroo_HAS_C0030940_COEXISTS_WITH_C1999216>
?:source	WHO
?:title	Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design
?:type	<https://research.tib.eu/covid-19/vocab/Publication>
?:who_covidence_id	#2567
?:year	2020

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