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Cover Image, Volume 36, Issue 16
Publication year - 2015
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.23955
Subject(s) - cover (algebra) , limiting , computer science , snapshot (computer storage) , citation , chemistry , library science , database , engineering , mechanical engineering
Classical molecular dynamics with empirical force fields is a computational technique to simulate the behaviors of an atomic model. However, insufficient sampling becomes a problem as the system size increases, limiting the application of the technique. In the study on page 1196 (DOI: 10.1002/jcc.23906 ), Shu‐Ching Ou, Di Cui, Matthew Wezowicz, Michela Taufer, and Sandeep Patel utilize Graphical Processing Unit (GPU) resources (FEN ZI) to extend the sampling for molecular simulations to study the thermodynamics of carbon nanotube assembly. This study is relevant in the continuing discourse and interpretations on hydrophobic interactions. The image shows a representative snapshot of the system setup of two parallel single‐walled carbon nanotubes in NaI salt solution.