title: How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations.
abstract: The effect of relocation of the W2 crystallographic water in bovine rhodopsin has been investigated by comparing and analyzing simulated resonance Raman spectra of 1HZX- and 1U19-based quantum mechanics/molecular mechanics (CASSCF/MM) models. The main target is to explore the sensitivity of the simulated resonance Raman spectra to protein cavity change. In particular, we focus on a quantitative investigation of the changes in the vibrational activity of rhodopsin induced by modifications in the protein cavity structure and in the water position. Comparison of the simulated RR spectra of the Rh-1U19 and Rh-1HZX models with the measured spectrum of rhodopsin reveals that the Rh-1U19 model provides a slightly better rhodopsin model consistently with the simulations of the absorption maxima. On the other hand, and irrespective of the comparison with the experimental data, the analysis of two different computational models for the same protein and chromophore makes it possible to investigate and disentangle the relationship between structural features and change in the RR intensities in an unusually detailed way.
authors.affiliation: Quantum Chemistry and Molecular Modelling Lab, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland, Dipartimento di Chimica, Università di Siena, via Aldo Moro 2, 53100 Siena, Italy, and Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403.
authors.forename: Tadeusz
authors.initials: T
authors.lastname: Andruniów
authors.affiliation: Quantum Chemistry and Molecular Modelling Lab, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland, Dipartimento di Chimica, Università di Siena, via Aldo Moro 2, 53100 Siena, Italy, and Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403.
authors.forename: Massimo
authors.initials: M
authors.lastname: Olivucci