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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Sharma A,Ohanessian G,Clavaguéra Cdoi
10.1007/s00894-014-2426-ysubject
Has Abstractpub_date
2014-09-01 00:00:00pages
2426issue
9eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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