ArticleJournal of molecular modeling2014
Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Cryogenic Vibrational Spectroscopy of the Deprotonated Dimer of Phosphoric Acid.The journal of physical chemistry. A · 2026Article
- Toward Improving Multiple Time Step QM/MM Simulations with Δ-Machine Learning.The journal of physical chemistry. B · 2025Article
- Structure of Diferrocenyl Thioketone: From Molecule to Crystal.Molecules (Basel, Switzerland) · 2019Article
- Ab initio study of hydrogen bonding in the HJournal of molecular modeling · 2017Article
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Authors and funding
3 authors.
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Abstract
The performances of quantum chemistry methods (i.e., DFT and ab initio) in calculating the structural and vibrational properties of phosphates and phosphorylated compounds have been evaluated. Diethyl-phosphate, phosphonic acid, dihydrogen phosphate anion, phosphoric acid dimer and protonated glycylphosphotyrosine dipeptide were selected for our study. Geometry and harmonic frequency deviations were investigated, pointing out the contribution of dispersion interactions on diethyl-phosphate, [Gly-pTyr+H](+) and the phosphoric acid dimer. The B3LYP-D functional, followed by CC2 and MP2 methods, revealed significant accuracy for frequency calculations of the majority of the phosphorylated compounds in comparison with available experimental data. These investigations provide a guide to the accurate computation of phosphorylated biological compounds.
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