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Biosensors Nanotechnology by Anthony P. F. Turner, Ashutosh Tiwari

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Chapter 7

Computational Nanochemistry Study of the Molecular Structure, Spectra and Chemical Reactivity Properties of the BFPF Green Fluorescent Protein Chromophore

Daniel Glossman-Mitnik

NANOCOSMOS Virtual Lab, Advanced Materials Research Center, Chihuahua, Mexico

*Corresponding author: daniel.glossman@cimav.edu.mx; dglossman@gmail.com

Abstract

The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the BFPF Green Fluorescent Protein Chromophore. Besides the determination of the molecular structures, the IR, UV-Vis, and ECD spectra have been computed using DFT and TD-DFT in the presence of a solvent and the results compared with the experimental data available. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans’ theorem approximation have been performed in order to check for the validity of the last procedure.

Keywords: BFPF green fluorescent protein chromophore, DFT, M06, density functionals, TD-DFT, conceptual DFT, molecular structure, molecular properties

7.1 Introduction

The green fluorescent protein (GFP) is a protein composed of 238 amino acid residues (26.9kDa) that exhibits bright green fluorescence when exposed to light in the blue to ultraviolet ...

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