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Quantum dynamics simulations are used to test and validate the hypothesis that enhanced electronic activity and energetic efficiency in hydrated proteins are due to water-mediated proton hopping between peptide and peptenol states. Water is thereby an integral part of the electronic structure of a 'live' protein prior to denaturation. © 2013 The Royal Society of Chemistry.

Original publication

DOI

10.1039/c2sm27155a

Type

Journal article

Journal

Soft Matter

Publication Date

21/01/2013

Volume

9

Pages

643 - 646