Accurate modeling of the S0-S1 photo-absorption in biological chromophores

Alexander V. Nemukhin; Anastasia V. Bochenkova; Ksenia B. Bravaya; Alexander A. Granovsky

doi:10.1117/12.699351

14 February 2007 Accurate modeling of the S₀-S₁ photo-absorption in biological chromophores

Alexander V. Nemukhin, Anastasia V. Bochenkova, Ksenia B. Bravaya, Alexander A. Granovsky

Proceedings Volume 6449, Genetically Engineered and Optical Probes for Biomedical Applications IV; 64490N (2007) https://doi.org/10.1117/12.699351
Event: SPIE BiOS, 2007, San Jose, California, United States

Abstract

We address the problem of quantitative evaluation of the absorption S₀-S₁ peaks &lgr; _max of biological chromophores in vacuo by using the state-of-art computational methods of quantum theory. In particularly, we rely on the second order multiconfigurational quasidegenerate perturbation theory (MCQDPT2) following the complete active space selfconsistent field (CASSCF) calculations. The use of augmented effective Hamiltonian operators in the MCQDPT2 framework allows us to correct deficiencies of the standard multistate approaches and to obtain stable saturated solutions for the target low-lying excited states. A high accuracy of the proposed methodology is illustrated for several photoactive protein chromophores in the gas phase including all-trans retinal, green fluorescent protein type chromophores and photoactive yellow protein chromophores. It is shown that our approach provides correct ordering of states and predicts maxima of absorption bands for the S₀-S₁ transitions within only a few nanometers from experimental data.

Citation Download Citation

Alexander V. Nemukhin, Anastasia V. Bochenkova, Ksenia B. Bravaya, and Alexander A. Granovsky "Accurate modeling of the S₀-S₁ photo-absorption in biological chromophores", Proc. SPIE 6449, Genetically Engineered and Optical Probes for Biomedical Applications IV, 64490N (14 February 2007); https://doi.org/10.1117/12.699351

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available