Quantitative prediction of charge regulation in oligopeptides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F21%3A10430388" target="_blank" >RIV/00216208:11310/21:10430388 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3H-h3tpL0B" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3H-h3tpL0B</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0me00147c" target="_blank" >10.1039/d0me00147c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantitative prediction of charge regulation in oligopeptides

Popis výsledku v původním jazyce

Weak ampholytes are ubiquitous in nature and commonly found in artificial pH-responsive systems. However, our limited understanding of their charge regulation and the lack of predictive capabilities hinder the bottom-up design of such systems. Here, we used a coarse-grained model of a flexible polymer with weakly ionisable monomer units to quantitatively analyse the ionisation behaviour of two oligopeptides as model ampholytes. Our simulations predict differences in the charge states between oligopeptides and monomeric amino acids, showing that not only electrostatic interactions between charged groups but also conformational flexibility plays a key role in the charge regulation. By comparing our simulations with experimental results from potentiometric titration, capillary zone electrophoresis and NMR, we demonstrated that our model reliably predicts the charge state of various peptide sequences. Ultimately, our simulation model is the first step towards understanding the charge regulation in flexible ampholytes, and towards predictive bottom-up design of charge-regulating systems.

Název v anglickém jazyce

Quantitative prediction of charge regulation in oligopeptides

Popis výsledku anglicky

Weak ampholytes are ubiquitous in nature and commonly found in artificial pH-responsive systems. However, our limited understanding of their charge regulation and the lack of predictive capabilities hinder the bottom-up design of such systems. Here, we used a coarse-grained model of a flexible polymer with weakly ionisable monomer units to quantitatively analyse the ionisation behaviour of two oligopeptides as model ampholytes. Our simulations predict differences in the charge states between oligopeptides and monomeric amino acids, showing that not only electrostatic interactions between charged groups but also conformational flexibility plays a key role in the charge regulation. By comparing our simulations with experimental results from potentiometric titration, capillary zone electrophoresis and NMR, we demonstrated that our model reliably predicts the charge state of various peptide sequences. Ultimately, our simulation model is the first step towards understanding the charge regulation in flexible ampholytes, and towards predictive bottom-up design of charge-regulating systems.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Systems Design and Engineering [online]

ISSN

2058-9689

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

122-131

Kód UT WoS článku

000618037600005

EID výsledku v databázi Scopus

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