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Cover Image, Volume 34, Issue 6 Journal of Computational Chemistry 34

Version of Record online: 6 FEB 2013 | DOI: 10.1002/jcc.23252

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Natural bond orbital lone pairs and antibonds participating in hydrogen bonds between biotin (magenta sticks) and the avidin binding pocket within the entire 8006-atom protein structure are treated quantum mechanically using linear-scaling density functional theory, as presented by Louis P. Lee, Daniel J. Cole, Mike C. Payne, and Chris-Kriton Skylaris on page 429. Natural bond orbital analysis can enhance information obtainable from simulations of such large systems by providing a decomposition of the electronic structure into chemical bonds and interactions between functional groups.

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