Berkeley Lab - Scientific Computing Seminar

Date:
Friday, March 7, 2008
Time:
1:00pm-2:00pm  
Location:
Building 50A, 5132 Conference Room
Seminar Speaker:
Maciej Haranczyk
Department of Chemistry
University of Gdansk
Gdansk, Poland
Title:
C3 Exploration of Chemical Spaces: Towards Rational Design of Molecules and Materials
Abstract:
In many areas of chemistry and material science the need to understand the structure-property relations is the rate-limiting step in the process of the design of novel molecules and materials. The developed combinatorial*computational*chemoinformatics (C3 or C-cube) approach is an alternative that omits the above mentioned step. It uses the vast power of today's computers to combinatorially generate chemical species different by structure and/or composition, calculate their properties and perform screening. In this way novel molecules/materials of desired properties can be identified without fully understanding of the factors governing the desired property. This deficiency is, however, fixed at the chemoinformatics stage of the C-cube approach, at which the massive amounts of data gathered through combinatorial-computational approach are analyzed. The results of this analysis contribute to understanding of the structure-property relations and direct us towards rational molecule and materials design.

The presentation will be divided into two parts. In the first part the C-cube approach will be presented and used to identify the most stable tautomers of organic molecules. Moreover, the most recent improvements of C3 approach that improve its performance and suppress the combinatorial explosion problem will be discussed. In the second part of the talk new applications of the C3 approach in the molecular and materials design will be presented.
Sponsor of Seminar:
Esmond G. Ng
Scientific Computing

Contact Esmond G. Ng EGNg@lbl.gov