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Cover Image, Volume 34, Issue 6
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23252
Subject(s) - cover (algebra) , computer science , natural bond orbital , citation , information retrieval , crystallography , density functional theory , library science , computer graphics (images) , chemistry , computational chemistry , engineering , mechanical engineering
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.