Computer aided molecular design with combined molecular modeling and group contribution

Peter Mathias Harper, Rafiqul Gani, Petr Kolar, Takeshi Ishikawa

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses this issue by combining molecular modeling techniques with a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of property estimation methods, and, a link to molecular modelling tools. Application of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved.
Original languageEnglish
JournalFluid Phase Equilibria
Volume158
Pages (from-to)337-347
ISSN0378-3812
DOIs
Publication statusPublished - Jun 1999
EventInternational Conference on Properties and Phase Equilibria for Product and Process Design - Noordwijkerhout, Netherlands
Duration: 26 Apr 19981 May 1998
Conference number: 8

Conference

ConferenceInternational Conference on Properties and Phase Equilibria for Product and Process Design
Number8
CountryNetherlands
CityNoordwijkerhout
Period26/04/199801/05/1998
SponsorDelft University of Technology, Shell Global Solutions International B.V., Unilever R&D

Keywords

  • group contribution
  • molecular modeling
  • CAMD
  • property prediction

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