Hydrogen bond correlated percolation in a supercooled water monolayer as a hallmark of the critical region

Bianco, Valentino; Franzese, Giancarlo

doi:10.1016/j.molliq.2019.04.090

Cited by 17 publications

(19 citation statements)

References 131 publications

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“…Therefore such an index is removed from the following expression for the sake of simplicity (for general formulation see for example Ref. [34,40,[46][47][48][49][50][51][52][53][77][78][79]).…”

Section: The Modelmentioning

confidence: 99%

“…We hypothesise that the distance under which

⟨ N_{c} ⟩

decreases can be considered as the water‐mediated interaction radius of a protein. With this respect, following a recent percolation mapping, we have performed a preliminary analysis of the extent of “cluster size of statistically correlated water molecules“ at the protein interface, depending on the protein folded/unfolded state and on the protein‐protein distance. Such an extent is a measure of the correlation length in water and quantifies the perturbation exerted by the protein on the surrounding water.…”

Section: Water‐mediated Protein‐protein Interactionmentioning

confidence: 99%

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In Silico Evidence That Protein Unfolding is a Precursor of Protein Aggregation

2020

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We present a computational study on the folding and aggregation of proteins in an aqueous environment, as a function of its concentration. We show how the increase of the concentration of individual protein species can induce a partial unfolding of the native conformation without the occurrence of aggregates. A further increment of the protein concentration results in the complete loss of the folded structures and induces the formation of protein aggregates. We discuss the effect of the protein interface on the water fluctuations in the protein hydration shell and their relevance in the protein‐protein interaction.

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Section: The Modelmentioning

confidence: 99%

“…We hypothesise that the distance under which

⟨ N_{c} ⟩

Section: Water‐mediated Protein‐protein Interactionmentioning

confidence: 99%

In Silico Evidence That Protein Unfolding is a Precursor of Protein Aggregation

2020

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“…These works study a lattice model of proteins embedded in an explicit coarse-grain water-model. The models account for the protein features [ 32 , 33 , 34 , 35 , 36 , 37 ] and the water thermodynamics [ 38 , 39 , 40 , 41 , 42 , 43 ], representing a promising approach to study the behavior of protein solutions at an inorganic interface.…”

Section: Introductionmentioning

confidence: 99%

Protein Unfolding and Aggregation near a Hydrophobic Interface

2021

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The behavior of proteins near interfaces is relevant for biological and medical purposes. Previous results in bulk show that, when the protein concentration increases, the proteins unfold and, at higher concentrations, aggregate. Here, we study how the presence of a hydrophobic surface affects this course of events. To this goal, we use a coarse-grained model of proteins and study by simulations their folding and aggregation near an ideal hydrophobic surface in an aqueous environment by changing parameters such as temperature and hydrophobic strength, related, e.g., to ions concentration. We show that the hydrophobic surface, as well as the other parameters, affect both the protein unfolding and aggregation. We discuss the interpretation of these results and define future lines for further analysis, with their possible implications in neurodegenerative diseases.

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“…A pivotal role in the understanding of the different water scenarios has been played by lattice models. We mention here the Sastry's model [107], extended by Franzese and Stanley [168] and fully characterized in later works [169][170][171][172] to naturally incorporate the hydrogen bond cooperativity as a tuning parameter in the model.…”

Section: Alternative Modelsmentioning

confidence: 99%

The physics of Empty Liquids: from Patchy particles to Water

Russo,

Leoni,

Martelli

et al. 2021

Preprint

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Empty liquids represent a wide class of materials whose constituents arrange in a random network through reversible bonds. Many key insights on the physical properties of empty liquids have originated almost independently from the study of colloidal patchy particles on one side, and a large body of theoretical and experimental research on water on the other side. Patchy particles represent a family of coarse-grained potentials that allows for a precise control of both the geometric and the energetic aspects of bonding, while water has arguably the most complex phase diagram of any pure substance, and a puzzling amorphous phase behavior. It was only recently that the exchange of ideas from both fields has made it possible to solve long-standing problems and shed new light on the behavior of empty liquids. Here we highlight the connections between patchy particles and water, focusing on the modelling principles that make an empty liquid behave like water, including the factors that control the appearance of thermodynamic and dynamic anomalies, the possibility of liquid-liquid phase transitions, and the crystallization of open crystalline structures.

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Hydrogen bond correlated percolation in a supercooled water monolayer as a hallmark of the critical region

Cited by 17 publications

References 131 publications

In Silico Evidence That Protein Unfolding is a Precursor of Protein Aggregation

In Silico Evidence That Protein Unfolding is a Precursor of Protein Aggregation

Protein Unfolding and Aggregation near a Hydrophobic Interface

The physics of Empty Liquids: from Patchy particles to Water

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