Optical properties of aromatic chromophores are used to probe complex biological processes, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such properties on large-scale systems, like biologically relevant molecules in aqueous solution. Our approach is based on many-body perturbation theory combined with a quantum mechanics/molecular mechanics (QM/MM) approach. We include quasiparticle and excitonic effects for the calculation of optical absorption spectra in a QM/MM scheme. We apply this scheme, together with the well-established TDDFT approach, to indole in water solution. Our calculations show that the solvent induces a red shift in the main spectral peak of indole, in quantitative agreement with the experiments, and they point to the relevance of both the electrostatic and geometrical origin of the shift.

MOSCA CONTE, A., Ippoliti, E., DEL SOLE, R., Carloni, P., Pulci, O. (2009). Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(7), 1822-1828 [10.1021/ct800528e].

Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution

MOSCA CONTE, ADRIANO;DEL SOLE, RODOLFO;PULCI, OLIVIA
2009-01-01

Abstract

Optical properties of aromatic chromophores are used to probe complex biological processes, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such properties on large-scale systems, like biologically relevant molecules in aqueous solution. Our approach is based on many-body perturbation theory combined with a quantum mechanics/molecular mechanics (QM/MM) approach. We include quasiparticle and excitonic effects for the calculation of optical absorption spectra in a QM/MM scheme. We apply this scheme, together with the well-established TDDFT approach, to indole in water solution. Our calculations show that the solvent induces a red shift in the main spectral peak of indole, in quantitative agreement with the experiments, and they point to the relevance of both the electrostatic and geometrical origin of the shift.
2009
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - FISICA DELLA MATERIA
Settore FIS/07 - FISICA APPLICATA (A BENI CULTURALI, AMBIENTALI, BIOLOGIA E MEDICINA)
English
MOSCA CONTE, A., Ippoliti, E., DEL SOLE, R., Carloni, P., Pulci, O. (2009). Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(7), 1822-1828 [10.1021/ct800528e].
MOSCA CONTE, A; Ippoliti, E; DEL SOLE, R; Carloni, P; Pulci, O
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/102667
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