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Monday, June 24, 2019
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)


Energy landscape versus trajectory interpretation of neutron scattering spectra from complex systems

Gerald Kneller
Centre de Biophysique Moléculaire, CNRS and Université d’Orléans, Orléans, France

The intuitive concept of energy landscapes, which has been introduced to protein physics by Hans Frauenfelder [1], is interpreted from a neutron scattering perspective and connected to trajectory-based interpretations of neutron scattering spectra in the scenarios of quantum and classical mechanics [2,3]. It is shown that the energy landscape approach for complex systems leads to new qualitative and quantitative interpretations of quasielastic neutron scattering spectra in terms of “minimalistic models” and a first example is presented for the analysis of quasielastic neutron scattering spectra of free and inhibited human acetylcholine [4].

References: [1] H. Frauenfelder, S. G. Sligar, and P. G. Wolynes, “The energy landscapes and motions of proteins”, Science, vol. 254, no. 5038, pp. 1598–1603, 1991. [2] G. R. Kneller, “Franck–Condon picture of incoherent neutron scattering”, PNAS USA, vol. 115, no. 38, pp. 9450–9455, 2018. [3] G. Kneller, “Neutron scattering from classical systems: Stationary phase approximation of the scattering law,” Mol. Phys., vol. 83, no. 1, pp. 63–87, 1994. [4] M. Saouessi, J. Peters, and G. R. Kneller, “Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding,” J. Chem. Phys., vol. 150, pp. 161104-9, 2019.

Host: Paul Fenimore