CHEMTalks: Asst. professor Niels Christensen
“Application of Molecular Modelling to SAXS Interpretation in Nanobio(in)organic Chemistry”
Small angle X-ray scattering (SAXS) and molecular modelling are important methods in the study of biomolecular structure. Calculation of SAXS curves from atomic coordinates of molecular models is fast and provides a link between the two methodological fields. Modern atomistic MD simulations efficiently produces large ensembles of molecular models, enabling high-throughput comparison of theoretical and experimental SAXS curves. By construction, this approach incorporates additional structural detail relative to the bead/coarse-grained models sometimes used in SAXS studies. In this talk I review some applications of the combined molecular modeling/SAXS approach to peptide oligonucleotide conjugates, DNA hairpin stabilized silver nanoclusters, modified human insulin and α-zein.