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Cover Image, Volume 38, Issue 24
Publication year - 2017
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.24901
Subject(s) - computer science , cover (algebra) , volume (thermodynamics) , information retrieval , set (abstract data type) , modular design , citation , image (mathematics) , data mining , artificial intelligence , world wide web , programming language , engineering , mechanical engineering , physics , quantum mechanics
GaudiMM (for Genetic Algorithms with Unrestricted Descriptors for Intuitive Molecular Modeling) is a modular platform for 3D sketching of molecular systems. It combines a Multi‐Objective Genetic Algorithm (MOGA) with diverse molecular descriptors to overcome the difficulty of generating candidate models for systems with scarce structural data. On page 2118, Jean‐Didier Maréchal and colleagues explain that modelling a system in GaudiMM means choosing between the available descriptors to obtain a depiction of the system, and a set of objectives that should be fulfilled along the simulation. (DOI: 10.1002/jcc.24847 )