Reference : Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solv...

	Document type :	Scientific journals : Article
	Discipline(s) :	Life sciences : Biochemistry, biophysics & molecular biology Physical, chemical, mathematical & earth Sciences : Chemistry Physical, chemical, mathematical & earth Sciences : Physics
	Focus Areas :	Physics and Materials Science
	To cite this reference:	http://hdl.handle.net/10993/41479

Title :	Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions
Language :	English
Author, co-author :	Stoehr, Martin [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
	Tkatchenko, Alexandre [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Publication date :	13-Dec-2019
Journal title :	Science Advances
Publisher :	American Association for the Advancement of Science (AAAS)
Volume :	5
Issue/season :	12
Pages :	eaax0024
Peer reviewed :	Yes
Audience :	International
e-ISSN :	2375-2548
City :	Washington
Country :	DC
Abstract :	[en] Quantum-mechanical van der Waals dispersion interactions play an essential role in intraprotein and protein-water interactions—the two main factors affecting the structure and dynamics of proteins in water. Typically, these interactions are only treated phenomenologically, via pairwise potential terms in classical force fields. Here, we use an explicit quantum-mechanical approach of density-functional tight-binding combined with the many-body dispersion formalism and demonstrate the relevance of many-body van der Waals forces both to protein energetics and to protein-water interactions. In contrast to commonly used pairwise approaches, many-body effects substantially decrease the relative stability of native states in the absence of water. Upon solvation, the protein-water dispersion interaction counteracts this effect and stabilizes native conformations and transition states. These observations arise from the highly delocalized and collective character of the interactions, suggesting a remarkable persistence of electron correlation through aqueous environments and providing the basis for long-range interaction mechanisms in biomolecular systems.
Permalink :	http://hdl.handle.net/10993/41479
DOI :	10.1126/sciadv.aax0024
Other URL :	http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aax0024
Mentions required by the publisher for OA :	The original publication is available at http://advances.sciencemag.org
Framework Programme / European Project :	H2020 ; 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR project :	FnR ; FNR11274975 > Martin Stöhr > > Coupling nuclear dynamics to electronic correlation in molecular materials > 01/10/2016 > 30/09/2020 > 2016

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	Fulltext file(s): File Commentary Version Size Access Open access Stoehr,Tkatchenko_Sci.Adv.5,12,eaax0024(2019).pdf Publisher postprint 1.49 MB View/Open Additional material(s): File Commentary Size Access Open access Stoehr,Tkatchenko_Sci.Adv.5,12,eaax0024(2019)--SM.pdf 3.37 MB View/Open

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