Published in

American Institute of Physics, AIP Conference Proceedings

DOI: 10.1063/1.2827014

Links

Tools

Export citation

Search in Google Scholar

On The Frontier Bond Location In The QM∕MM Description Of Peptides And Proteins.

Proceedings article published in 2007 by Pierre-François Loos, Xavier Assfeld ORCID, George Maroulis, Theodore E. Simos
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

We propose to consider two different Quantum Mechanics/Molecular Mechanics partitions of peptides. Not only the usual Calpha-Cbeta bond is considered as the frontier but also the less common C-N and N-C peptide bonds are investigated as putative QM/MM boundaries. When the frontier atom is a C atom then the partial double bond character of the peptide bond is naturally taken into account by our scheme. However, when the frontier atom is nitrogen, then special care has to be taken. Instead of the usual mono valence electron description that was previously proposed, the N frontier atom is described with 5 electrons (2 core and 3 valence) to allow him to share part of his valence electrons with the carbon atom, and then to recover the partial double C-N bond of the peptide.