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Cover Image, Volume 33, Issue 30
Publication year - 2012
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.23159
Subject(s) - cover (algebra) , computer science , variety (cybernetics) , citation , range (aeronautics) , code (set theory) , point (geometry) , computational science , algorithm , statistical physics , theoretical computer science , artificial intelligence , world wide web , physics , set (abstract data type) , mathematics , programming language , geometry , materials science , mechanical engineering , engineering , composite material
A multi‐purpose computer code MesoBioNano Explorer (MBN Explorer) was designed to permit simulations of molecular systems of various level of complexity, as presented by Ilia A. Solov'yov and colleagues on page 2412 . Through the use of a broad variety of interatomic potentials, the program is specifically suitable to model molecular systems, such as metallic, organic and inorganic clusters, carbon‐based materials, proteins, DNA, hybrid systems, nanofractals, etc.‐both individually and at their interfaces. The broad range of computational capabilities spans from single point energy calculation to classical and Monte‐Carlo based dynamics. Combination of these tools allows multiscale modeling of the complex molecular systems behavior, such as selforganization and stability of nanoparticles ensembles on a surface and many more.