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Cover Image, Volume 36, Issue 14
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.23927
Subject(s) - cover (algebra) , solvation , software , image (mathematics) , relaxation (psychology) , computer science , range (aeronautics) , algorithm , theoretical computer science , artificial intelligence , physics , molecule , materials science , quantum mechanics , programming language , psychology , engineering , mechanical engineering , social psychology , composite material
On page 1047 (DOI: 10.1002/jcc.23890 ), Shenggao Zhou, Li‐Tien Cheng, Hui Sun, Jianwei Che, Joachim Dzubiella, Bo Li, and J. Andrew McCammon introduce a computer software for the analysis of biomolecular solvation. The analysis is based on the well‐developed variational implicit‐solvent model, a modern implicit solvation theory, implemented by a state‐of‐the‐art level‐set method for surface relaxation and a highly accurate compact coupling interface method for the dielectric boundary Poisson‐Boltzmann equation. The software is simple and flexible with minimum adjustable parameters and a wide range of applications. The image shows a stable conformation of the molecule CB[7] produced by the software.