FORM CRITERION OF EXPERIMENTAL CURVES OF MOLECULAR SELF-ASSOCIATION IN SOLUTION
Authors:
1.
Sevastopol State University
2.
Sevastopol State University
Type:
Article
Pages:
from 278
to 281
Status:
Published
Received:
20.06.2016
Accepted:
20.06.2016
Published:
25.06.2016
Subject area:
UDK 577 Материальные основы жизни. Биохимия. Молекулярная биология.Биофизика
Language:
Russian
Keywords:
self-association, curvature, biologically active compounds, optimal experimental design
Abstract (English):
Present work introduces integral form criterion of concentration dependence of molecule’s experimental parameter induced in aqueous solution due to its self-aggregation. Empirical curvature of a curve averaged over all experimental points is suggested to be such a criterion. The form criterion enables unifying and reducing dimensions of data representation and comparing of data curves of different compounds. On the basis of the criterion a discrimination rule for determination of equilibrium constant K tolerance range can be constructed. Curvature value can be useful in order to draw up a strategy for optimal design of molecular self-aggregation experiment aimed to obtain reliable parameters’ estimates. Theoretical analysis of curvature function of chemical shift dependence on molecules concentration was done using indefinite non-cooperative model of self-aggregation in aqueous solution. Validation of the criterion was implemented using 1H-NMR spectroscopy data on chemical shifts of 78 protons of 17 aromatic compounds.
Present work introduces integral form criterion of concentration dependence of molecule’s experimental parameter induced in aqueous solution due to its self-aggregation. Empirical curvature of a curve averaged over all experimental points is suggested to be such a criterion. The form criterion enables unifying and reducing dimensions of data representation and comparing of data curves of different compounds. On the basis of the criterion a discrimination rule for determination of equilibrium constant K tolerance range can be constructed. Curvature value can be useful in order to draw up a strategy for optimal design of molecular self-aggregation experiment aimed to obtain reliable parameters’ estimates. Theoretical analysis of curvature function of chemical shift dependence on molecules concentration was done using indefinite non-cooperative model of self-aggregation in aqueous solution. Validation of the criterion was implemented using 1H-NMR spectroscopy data on chemical shifts of 78 protons of 17 aromatic compounds.
Keywords:
self-association, curvature, biologically active compounds, optimal experimental design
self-association, curvature, biologically active compounds, optimal experimental design
1. Evstigneev M.P. Hetero-association of aromatic molecules in aqueous solution. Int. Rev. Phys. Chem., 2014, vol. 33:2, pp. 229-273.
2. Markvoort A.J., ten Eikelder H.M.M., Hilbers P.A.J., de Greef T.F.A. Fragmentation and coagulation in supramolecular (co)polymerization kinetics. ACS Cent. Sci., 2016, DOI:https://doi.org/10.1021/acscentsci.6b00009.
