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Engineering Chemical Substances via Molecular Simulations Utilizing Efficient Gradient-Based Optimization Algorithms

  • The Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) has developed a software tool for the automated parameterization of force fields for molecular simulations using efficient gradient-based algorithms. This tool, combined with well-established simulation techniques, can quantitatively determine many physicochemical properties for given compounds.

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Metadaten
Document Type:Article
Language:English
Author:Marco Hülsmann, Thorsten Köddermann, Dirk Reith
Parent Title (English):ERCIM News
Issue:81
ISSN:0926-4981
URL:http://ercim-news.ercim.eu/en81/special/engineering-chemical-substances-via-molecular-simulations
Publication year:2010
Dewey Decimal Classification (DDC):0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik
Entry in this database:2015/11/27