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College Park, Maryland      June 6 - 10 , 2004

T2-A2 (2:00 PM): SANS Molecular Modeling of Biological Macromolecules from Low Resolution to High Resolution Techniques

S. K. Gregurick, J. Zhou (Department of Chemistry and Biochemistry, UMBC, 1000 Hilltop Circle, Baltimore MD, 21250), F. Schwartz (Center for Advanced Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Dr., Rockville MD, 20850), S. Krueger (NIST Center for Neutron Research)

Within the past decade, small angle scattering measurements (SANS and SAXS) have played an important role in molecular biology, including the studies of protein-DNA interactions, protein-protein interactions, domain interactions within a given protein and the study of nucleic acid structures (DNA, RNA and peptide nucleic acids, or PNA). In order to model a three-dimensional macromolecular structure from an experimental scattering profile (I(Q) vs. Q), we have developed a series of modeling and simulation programs. Our talk will highlight our recent work on developing molecular models of proteins and nucleic acid structures, based on small angle neutron scattering data in solution. We shall discuss both the methodology and applicability of our low resolution Monte Carlo technique, LORES, and our newly developed high resolution technique, Xtal2SAS. We will illustrate the ability of both methods to model SANS intensities of biological structures in solution. In particular, we will focus on the melting of a heterogeneous PNA/DNA construct, the dynamics of a 10-mer double stranded DNA construct and the protein CRP, in solution. Our methods will be compared to other modeling software, when applicable. Our results will illustrate both the power and limitations of our current approach to develop a comprehensive software package for modeling of nucleic acid and protein structures in solution.

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