Can We Describe Biological Systems with Quantum Mechanics?

Quantum Fest 2015

Granados-Ramírez, C.G.^1 ; Benítez-Cardoza, C.G.^2 ; Carbajal-Tinoco, M.D.^3

Grupo de Investigatión Bioquímica, INS and LIBBIQ-UN, Universidad Nacional de Colombia, Cra. 45 No. 26-85 U. Camilo Torres, Bogotá

111321, Colombia^1

Laboratorio de Investigatión Bioquímica, Sección de Estudios de Posgrado, ENMyH-IPN, Guillermo Massieu No. 239, La Escalera Ticomán, México D.F.

07320, Mexico^2

Departamento de Física, Centro de Investigación y de Estudios Avanzados Del IPN, Apartado Postal 14-740, México D.F.

07000, Mexico^3

关键词: Biological molecule;    CD spectra;    Coarse grained models;    Molar absorptivity;    Optical activity;    Peptide structures;    Polarisabilities;    Polarisability;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/698/1/012009/pdf
DOI  :  10.1088/1742-6596/698/1/012009

来源: IOP

【 摘 要 】

Quantum Mechanics is the favourite theory to predict the structure of any group of atoms, including biological molecules. Due to numerous difficulties, however, it is necessary to introduce a series of approximations to overcome such impediments. We present a coarse-grained model of circular dichroism (CD) that is based on the theory of optical activity, developed by DeVoe, in order to predict CD spectra. In first stage, we determine the polarisability of individual monomers (residues, in the case of peptides) from experiments of molar absorptivity. The complex polarisabilities are used together with peptide structures obtained by density functional theory and other methods to determine their corresponding CD spectra, which are in reasonable agreement with their experimental counterparts.