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Title:Implicit water model within the Zimm-Bragg approach to analyze experimental data for heat and cold denaturation of proteins
Authors:Badasyan, Artem (Author)
Tonoyan, Sh. A. (Author)
Valant, Matjaž (Author)
Grdadolnik, Jože (Author)
Files:URL https://doi.org/10.1038/s42004-021-00499-x
 
Language:English
Work type:Unknown ()
Tipology:1.01 - Original Scientific Article
Organization:UNG - University of Nova Gorica
Abstract: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.
Keywords:protein folding, cold denaturation, water, Zimm-Bragg model
Year of publishing:2021
Number of pages:str. 1-8
Numbering:Vol. 4, 2021
COBISS_ID:62204931 Link is opened in a new window
UDC:54
ISSN on article:2399-3669
URN:URN:SI:UNG:REP:I0FZPAZA
DOI:10.1038/s42004-021-00499-x Link is opened in a new window
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Downloads:2
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Record is a part of a journal

Title:Communications chemistry
Shortened title:Commun. chem.
Publisher:Macmillan Publishers Ltd, part of Springer Nature
ISSN:2399-3669
COBISS.SI-ID:529716505 New window

Document is financed by a project

Funder:ARRS - Agencija za raziskovalno dejavnost Republike Slovenije (ARRS)
Funding Programme:Raziskovalni projekti - temeljni
Project no.:J1-1705
Name:
Acronym:
Project ID:info:eu-repo/grantAgreement/ARRS/Raziskovalni%20projekti%20-%20temeljni/J1-1705

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