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Cover Image, Volume 34, Issue 28
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.23441
Subject(s) - cover (algebra) , schematic , path (computing) , computer science , thymine , molecular structure of nucleic acids: a structure for deoxyribose nucleic acid , monte carlo method , type (biology) , physics , statistical physics , chemistry , mathematics , base pair , statistics , paleontology , geology , mechanical engineering , dna , biochemistry , electronic engineering , engineering , programming language
On page 2403 , Masashi Daido, Yukio Kawashima, and Masanori Tachikawa perform classical hybrid Monte Carlo (HMC) and path integral hybrid Monte Carlo (PIHMC) simulations to analyze the nuclear quantum effect on the hydrogenbonded structure of Watson–Crick‐type adenine–thymine (A–T) and guanine–cytosine (G–C) pairs. The cover shows a schematic illustration of A–T and G–C pairs at 300 K in a path integral simulation using 16 beads. The characteristic widespread picture of bead expansion shows that the nuclear quantum effect of hydrogen atoms plays a key role in the hydrogen‐bonded structure of these base pairs.