Biomedical Engineering Reference
In-Depth Information
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
Abstract
h e 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.
h e chemical reactivity descriptors have been calculated through Conceptual
DFT. h e 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 l uorescent protein chromophore, DFT, M06, density
functionals, TD-DFT, conceptual DFT, molecular structure, molecular properties
7.1 Introduction
h e green l uorescent protein (GFP) is a protein composed of 238 amino
acid residues (2
6.9kDa) that exhibits bright green l uorescence when
