[BANANA] Berkeley Lab - Scientific Computing Seminar - Friday, March 7, 2008

[Esmond G. Ng]

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:  C^3 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 (C^3 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 C^3 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 C^3 approach in the molecular and 
materials design will be presented.

Sponsor of Seminar:  Esmond G. Ng