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分子・物質シミュレーション中核拠点形成 第32回CMS(計算分子科学)セミナー

演 題 「Molecular Structure and Properties Elucidation of Proteins from 3D Electron Microscopy」
日 時 2007年05月22日(火) 14:00
講演者 Prof. Chandrajit Bajaj Center for Computational Visualization, University of Texas
場 所

計算科学研究センター2階 会議室

概 要

I shall present algorithms to detect and visualize the secondary structural elements (helices and sheets) of proteins for which the reconstructed 3D Electron Microscopy (EM) maps are at 5-10 Angstrom resolution. Additionally, I shall show that for 3D EM maps at coarser than 10 Angstrom resolution, some of the tertiary structural motifs can be detected. For each of these algorithms, one employs tools from computational geometry and differential topology, specifically the computation of stable/unstable manifolds of certain critical points of the distance function induced by the molecular surface. I shall finally indicate an approach we are calibrating of estimating molecular properties as well, from reconstructed 3D EM.

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