Tuesday, 24 May 2005
471

This presentation is part of: Graduate Posters

MFCC-DM: An Approximate QM Method to Study Large Biomolecules

Xihua Chen, Yingkai Zhang, and John Z.H. Zhang. New York University, NEW YORK, NY

We propose an efficient approximate quantum mechanical approach to study large biomolecular systems such as proteins and nuclear acids. The method is based on the Molecular Fractionation with Conjugate Caps (MFCC) which is used to systematically decompose large biomolecules into fragments and concaps and on the scheme of density matrix (DM) which is approximately assembled from those of fragments and concaps. By this MFCC-DM method, the self-consistent field procedure can be avoided and the electronic energy and other molecular properties of large molecules can be evaluated efficiently. Numerical test results are also presented.

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