Issue 14, 2010

DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure

Abstract

Following our work on the phosphorylated deprotonated serine amino acid pSerH [J. Chem. Theory Comput., 2009, 5, 2388], we investigate here the room temperature infrared spectroscopy of pSerH+ (phosphorylated protonated serine) in the gas phase in relation with IR-MPD experiment. To that end, DFT-based Car–Parrinello molecular dynamics (DFTMD) are performed, giving a direct probe of vibrational anharmonicities. Agreement and disagreement with the experiment are explored in the light of DFT/functional, vibrational mode couplings and potential energy surface anharmonicities. Trends on the phosphate vibrational signatures in relation with its protonation state and environment are analysed, for the purpose of transferability into more complex phosphorylated peptide chains.

Graphical abstract: DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure

Article information

Article type
Paper
Submitted
16 Nov 2009
Accepted
03 Feb 2010
First published
24 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 3501-3510

DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure

A. Cimas and M. Gaigeot, Phys. Chem. Chem. Phys., 2010, 12, 3501 DOI: 10.1039/B924025J

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