TY - JOUR
T1 - Can We Describe Biological Systems with Quantum Mechanics?
AU - Granados-Ramírez, C. G.
AU - Benítez-Cardoza, C. G.
AU - Carbajal-Tinoco, M. D.
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2016/4/7
Y1 - 2016/4/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84966359441&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/698/1/012009
DO - 10.1088/1742-6596/698/1/012009
M3 - Artículo de la conferencia
AN - SCOPUS:84966359441
SN - 1742-6588
VL - 698
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
IS - 1
M1 - 012009
T2 - 6th Quantum Fest
Y2 - 19 October 2015 through 23 October 2015
ER -