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Implicit water model within the Zimm-Bragg approach to analyze experimental data for heat and cold denaturation of proteinsArtem Badasyan,
Sh. A. Tonoyan,
Matjaž Valant,
Jože Grdadolnik, 2021, izvirni znanstveni članek
Opis: Studies of biopolymer conformations essentially rely on theoretical models that are routinely
used to process and analyze experimental data. While modern experiments allow study of
single molecules in vivo, corresponding theories date back to the early 1950s and require an
essential update to include the recent significant progress in the description of water. The
Hamiltonian formulation of the Zimm-Bragg model we propose includes a simplified, yet
explicit model of water-polypeptide interactions that transforms into the equivalent implicit
description after performing the summation of solvent degrees of freedom in the partition
function. Here we show that our model fits very well to the circular dichroism experimental
data for both heat and cold denaturation and provides the energies of inter- and intra-
molecular H-bonds, unavailable with other processing methods. The revealed delicate
balance between these energies determines the conditions for the existence of cold dena-
turation and thus clarifies its absence in some proteins.
Ključne besede: protein folding, cold denaturation, water, Zimm-Bragg model
Objavljeno v RUNG: 06.05.2021; Ogledov: 1771; Prenosov: 12
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