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Title:On spin description of water-biopolymer interactions: theory and experiment of reentrant order-disorder transition.
Authors:Badasyan, Artem V. (Author)
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Language:English
Work type:Not categorized (r6)
Tipology:3.14 - Invited Lecture at Foreign University
Organization:UNG - University of Nova Gorica
Abstract:The experimental studies of biopolymer conformations have reached an unprecedented level of detailization during the past decade and allow now to study single molecules in vivo [1]. Processing of experimental data essentially relies on theoretical approaches to conformational transitions in biopolymers [2]. However, the models that are currently used, originate from the early 1960's and contain several unjustified assumptions, widely accepted at that time. Thus, the view on the conformational transitions in the polypeptides as a two-state process has very limited applicability because the all-or-none transition mechanism takes place only in short polypeptides with sizes comparable to the spatial correlation length; the original formulation of Zimm-Bragg model is phenomenological and does not allow for a microscopic model for water; the implicit consideration of the water-polypeptide interactions through the ansatz about the quadratic dependence of free energy difference on temperature can only be justified through the assumption of an ideal gas with a constant heat capacity. To get rid of these deficiencies, we augment the Hamiltonian formulation [3] of the Zimm-Bragg model [4] with the term describing the water-polypeptide interactions [5]. The analytical solution of the model results in a formula, ready to be fit to Circular Dichroism (CD) data for both heat and cold denaturation. On the example of several sets of experimental data we show, that our formula results in a significantly better fit, as compared to the existing approaches. Moreover, the application of our procedure allows to compare the strengths of inter- and intra-molecular H-bonds, an information, inaccessible before.
Keywords:helix-coil transition, water-polypeptide interactions
Year of performance:2019
Place of performance:Armenia, Yerevan State University
COBISS_ID:5342203 Link is opened in a new window
URN:URN:SI:UNG:REP:GIRDMTLT
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Document is financed by a project

Funder:ARRS - Agencija za raziskovalno dejavnost Republike Slovenije (ARRS)
Funding Programme:Cilnji raziskovalni programi
Project no.:P2-0379
Name:Modeliranje in simulacija materialov in procesov
Acronym:
Project ID:info:eu-repo/grantAgreement/ARRS/Cilnji%20raziskovalni%20programi/P2-0379

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