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Cover Image, Volume 37, Issue 31
Publication year - 2016
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.24525
Subject(s) - cover (algebra) , coulomb , citation , computer science , image (mathematics) , chemistry , amyloid fibril , combinatorics , artificial intelligence , library science , physics , amyloid β , mathematics , engineering , quantum mechanics , medicine , mechanical engineering , electron , disease , pathology
Metal ions play a crucial role for the initial formation of amyloid fibrils of amyloid‐β (Aβ) peptides, which cause Alzheimer's disease. In order to analyze systems containing metal ions in detail, on page 2701 (DOI: 10.1002/jcc.24497 ), Hisashi Okumura and Hiraki Nishizawa developed a rapid QM/MM approach, based on the density‐functional tight‐binding theory, by applying the particle mesh Ewald method to the Coulomb term. The computational cost of the Coulomb term for a system consists of two Aβ(1‐16) peptides and a zinc ion became 166.5 times faster than the conventional treatment.