All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

2021 ◽  
Vol 12 (39) ◽  
pp. 9684-9690
Author(s):  
Pierre Beaujean ◽  
Benoît Champagne ◽  
Stefan Grimme ◽  
Marc de Wergifosse
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Fluorescent Proteins ◽  
Second Harmonic ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation

SECOND-HARMONIC GENERATION OF FLUORESCENT PROTEINS

2013 ◽  
Vol 12 (08) ◽  
pp. 1341007
Author(s):  
JING WEI ◽  
MIN-YI ZHANG ◽  
JIN-YUN WANG ◽  
GUO-LIANG CHAI ◽  
CHEN-SHENG LIN ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Fluorescent Protein ◽  
Fluorescent Proteins ◽  
Second Harmonic ◽  
Water Medium ◽  
First Order ◽  
Polarized Continuum Model

We theoretically study the second-order nonlinear optical properties of six fluorescent proteins (FPs), such as green fluorescent protein (GFP), BFP, enhanced BFP (eBFP), CFP, YFP, and DsRed. To begin with, the geometries of all these FP chromophores are optimized at B3LYP/6-311++G** level in a water medium and the polarized continuum model (PCM in water) method is adopted. Using a time-dependent density functional theory (TDDFT) method, the electronic structures and excited-state properties of chromophores are determined. Here we employ TDDFT combining with the sum-over-states (SOS) method to calculate the first-order hyperpolarizability for second-harmonic generation (SHG) optical process. Moreover, we discuss the origin of the nonlinear optical response and determine what caused the variation of first-order hyperpolarizability. Our calculations show that the charge transfers of π → π* in the central conjugated structure and p → π* charge transfers from the side chain R1 to conjugated structure of chromophores markedly affect the first-order hyperpolarizability.

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