Many-Body meets QM/MM: Application to indole in water solution

Autor:	Conte, Adriano Mosca, Ippoliti, Emiliano, Del Sole, Rodolfo, Carloni, Paolo, Pulci, Olivia
Rok vydání:	2008
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, 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 quantum-mechanics/molecular-mechanics (QM/MM) approach. We show here how to include quasi-particle 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 redshift in the main spectral peak of indole, in quantitative agreement with the experiments and point to the importance of performing averages over molecular dynamics configurations for calculating optical properties. Comment: 5 pages, 4 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0805.3829 Zobrazit plný text záznamu View this record from Arxiv