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Lecture Zaid Ganim


24 May 2006 FWN-Building 5113.0202, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. Zaid Ganim
Affiliation:MIT, Dept. of Chemistry
Title:Spectral signatures of heterogeneous protein ensembles revelaled by MD simulations of 2DIR spectra
Date:Wed May 24, 2006
Location:FWN-Building 5113.0202
Host:J. Knoester
Telephone:+31 50 363 4369


Amide I 2D-IR spectroscopy is rapidly emerging as a biophysical tool because of its mesoscopic structural sensitivity and picosecond time resolution. Yet, a structure-based and computationally tractable model that yields good agreement with experiments is still missing. A protocol for modeling FT-IR and 2D-IR spectra spectra from molecular dynamics simulations is proposed. We find that the solvent electrostatics and disorder are critical elements. We then demonstrate how hydrogen bonding, conformational variation, and their fluctuations are each manifested in 2D-IR spectra.
Last modified:22 October 2012 2.30 p.m.