en
Scientific article
English

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

Published inJournal of chemical theory and computation, vol. 7, no. 1, p. 213-222
Publication date2011
Abstract

The importance of the nonelectrostatic component of the embedding potential is investigated by comparing the complexation induced shifts of the iso-g obtained in embedding calculations to its supermolecular counterparts. The analyses are made in view of such multilevel simulations, for which supermolecular strategy is either impractical or impossible, such as the planned simulations for the whole enzyme ferredoxin oxidoreductase. For the biliverdin radical surrounded by a few amino acids, it is shown that the embedding potential comprising only Coulomb terms fails to reproduce even qualitatively the shifts evaluated from supermolecular calculations. The nonelectrostatic component of the exact embedding potential is a bifunctional of two electron densities [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050; Wesolowski, Phys. Rev. A 2008, 77, 012504]. Therefore we analyze in detail both the quality of the approximant for the bifunctional and the importance of the choice of the electron densities at which it is evaluated in practical calculations.

Citation (ISO format)
FRADELOS, Georgios, WESOLOWSKI, Tomasz Adam. The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment. In: Journal of chemical theory and computation, 2011, vol. 7, n° 1, p. 213–222. doi: 10.1021/ct100415h
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
ISSN of the journal1549-9618
548views
0downloads

Technical informations

Creation05/10/2011 10:18:00 AM
First validation05/10/2011 10:18:00 AM
Update time03/14/2023 4:51:27 PM
Status update03/14/2023 4:51:27 PM
Last indexation01/15/2024 10:20:59 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack