Croatica Chemica Acta, Vol. 87 No. 4, 2014.
Original scientific paper
https://doi.org/10.5562/cca2512
Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength
Gordana Pirc
; Laboratory for Biocomputing and Bioinformatics, National Institute of Chemistry, Hajdrihova 19, SI–1000 Ljubljana, Slovenia
Jernej Stare
orcid.org/0000-0002-2018-6688
; Laboratory for Biocomputing and Bioinformatics, National Institute of Chemistry, Hajdrihova 19, SI–1000 Ljubljana, Slovenia
Janez Mavri
; Laboratory for Biocomputing and Bioinformatics, National Institute of Chemistry, Hajdrihova 19, SI–1000 Ljubljana, Slovenia
Robert Vianello
orcid.org/0000-0003-1779-4524
; Quantum Organic Chemistry Group, Ruđer Bošković Institute, Bijenička cesta 54, HR–10000 Zagreb, Croatia
Abstract
Chemometric statistical approaches involving multiple linear regression (MLR) and principal compo-nent analysis (PCA) were employed on a set of 42 distinct snapshot structures of the physiological histamine monocation in aqueous solution along the Car-Parrinello molecular dynamics trajectory, in order to obtain a better insight into the relationship between the geometry parameters of the system and the resulting νNH stretching frequencies. A simple 2D linear regression of νNH with Namino•••Owater distances gave a very poor correlation (R2 = 0.42), but both MLR and PCA with the inclusion of four directly bonded water molecules offered a notably predictive model that is even able to distinguish two classes of structures based on the Cl– counterion position. Taking into account waters from the first, second and third solvation shells, sequentially diminished the overall predictive ability of the model, yet increased the number of useful predictors that, in the largest model with 51 solvent mole-cules, all correspond to bulk water, implying that both chemometric methods are consistent in suggest-ing that fundamental histamine N–H stretching vibrations are very complex in nature and strongly coupled to the fluctuating environ-ment.
Keywords
hydrogen bond; hystamine monocation; multiple linear regresion; principal component analysis
Hrčak ID:
131541
URI
Publication date:
22.12.2014.
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