RESUMO
Discrete wavelets are applied to the parametrization of the intrachain two-point correlation functions of homopolymers in dilute solutions obtained from Monte Carlo simulations. Several orthogonal and biorthogonal basis sets have been investigated for use in the truncated wavelet approximation. The quality of the approximation has been assessed by calculation of the scaling exponents obtained from the des Cloizeaux ansatz for the correlation functions of homopolymers with different connectivities in a good solvent. The resulting exponents are in better agreement with those from recent renormalization group calculations as compared to the data without the wavelet denoising. We also discuss how the wavelet treatment improves the quality of data for correlation functions from simulations of homopolymers at varied solvent conditions and of heteropolymers.
RESUMO
An efficient numerical algorithm for solving integral equations of the theory of liquid in the RISM approximation for infinitely diluted solution of macromolecules with a large number of atoms is proposed. The algorithm is based on applying the non-stationary interactive methods for solving systems of linear algebraic equations. Using this technique we have calculated the solvent-solute atom-atom correlation functions for short fragment of DNA duplex of varying length in aqueous solution.
Assuntos
Biopolímeros/química , Modelos Teóricos , Soluções , Água/química , DNA/química , Substâncias Macromoleculares , Matemática , TermodinâmicaRESUMO
Based on the numerical algorithm proposed by us in [1] for solving integral equations of the theory of liquids in the RISM approximation we calculate all of the solvent-solute atom-atom correlation functions for a fragment of the DNA duplex d(GGGGG) in infinitely diluted aqueous solution. The obtained results are compared with available experimental data and results from computer simulations.
