SKM 2023 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 3: Computational Biophysics I
BP 3.11: Vortrag
Montag, 27. März 2023, 12:30–12:45, BAR 0106
Scission criteria upon proteins X-ray absorption — •Carlos Ortiz-Mahecha1, Lucas Schwob2, Sadia Bari2, and Robert Meissner1,3 — 1Technische Universität Hamburg, Hamburg, Germany — 2Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany — 3Helmholtz-Zentrum Hereon, Geesthacht, Germany
Dynamic protonation in a protein lead to conformational changes which could be studied by near-edge X-ray absorption mass spectrometry (NEXAMS) experiments and computationally expensive quantum mechanical (QM) calculations. Less demanding assessment is essential for interpreting the underlying electronic density changes in proteins. Those density changes in the amino-acid (AA) non-covalent environment are evaluated by in-silico X-ray spectra and their chemical-physical properties by the pair interaction energy decomposition analysis (PIEDA) method. In order to represent a protein X-ray absorption spectra as a summation of their smaller protein fragments X-ray spectra, we first assess its electronic neighboring influence to establish a scission criteria. For that, we propose a pattern involving the change of excited-state transition energy probability in a two-body AA localized density population and the charge transfer energy change from PIEDA as a function of the non-covalent interaction distance. In this way using this criteria, the X-ray absorption spectra of proteins could potentially be represented as a composition of X-ray spectra of their smaller fragments, which would be computationally more efficient.