Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions-Reference-Cited by-同舟云学术

Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions

Published:2014 Issue:38 Volume:16 Page:20639-20649
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Štěpánek Petr¹²³⁴⁵,Bouř Petr¹²³

Affiliation:

1. Institute of Organic Chemistry and Biochemistry

2. Academy of Sciences

3. 166 10 Prague, Czech Republic

4. Faculty of Mathematics and Physics

5. Charles University

Abstract

Electronic spectra provide a wealth of information on molecular structures. We demonstrate a very satisfactory agreement between experimental and modeled spectra, as obtained by combined molecular mechanics/quantum mechanics computations for three aromatic amino acids.

Funder

Czech Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP02668C

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