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.
Document Type: | Article |
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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 |