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Error analysis and applications of a general QM/MM approach

โœ Scribed by Yi Zhao; Chongyu Wang; Qing Peng; Gang Lu

Book ID
116375823
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
871 KB
Volume
50
Category
Article
ISSN
0927-0256

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## Abstract In this article, we present the multicore (mc) QM/MM method, a QM/MM method that can optimize the structure of chromophore aggregate in protein. A QM region is composed of the sum of the QM subregions that are small enough to apply practical electronic structure calculations. QM/MM ener