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000823811 1001_ $$0P:(DE-Juel1)146008$$aDreyer, Jens$$b0
000823811 245__ $$aChapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
000823811 260__ $$aCambridge$$bRoyal Society of Chemistry$$c2016
000823811 29510 $$aSimulating Enzyme Reactivity / Tunon, Inaki (Editor)   ; Cambridge : Royal Society of Chemistry, 2016,  ; ISBN:  ; doi:10.1039/9781782626831
000823811 300__ $$a294-339
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000823811 3367_ $$0PUB:(DE-HGF)7$$2PUB:(DE-HGF)$$aContribution to a book$$bcontb$$mcontb$$s1479709177_8101
000823811 520__ $$aFirst-principle (especially density functional theory)-based simulations are of paramount importance in studying biological reactivity and photophysics, as well as in the investigation of transition metal ions in biology and pharmacy. Either embedded in implicit (continuum models) or explicit molecular mechanics-based framework (the so-called quantum mechanics/molecular mechanics (QM/MM) methods), they are used to investigate problems, where the consideration of the electronic structure is indispensable. Here we briefly review some of the principles of these methods, with particular emphasis on hybrid Car–Parrinello/molecular mechanics, which has been developed by one of us (U.R). A brief survey of recent applications is also provided. We close this paper with a rather detailed discussion of continuum-based methodologies.
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000823811 7001_ $$0P:(DE-HGF)0$$aBrancato, Giuseppe$$b1
000823811 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b2
000823811 7001_ $$0P:(DE-HGF)0$$aGenna, Vito$$b3
000823811 7001_ $$0P:(DE-Juel1)167585$$aDe Vivo, Marco$$b4
000823811 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$eCorresponding author
000823811 7001_ $$0P:(DE-HGF)0$$aRothlisberger, Ursula$$b6
000823811 773__ $$a10.1039/9781782626831-00294
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