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TFG_ FIS_Puy_Contreras_Andreu.pdf (775.97 KB)

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Bachelor thesis

Publication date

2016-06

Publication license

cc-by-nc-nd (c) Puy, 2016
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/103145

Numerical study of water clusters at protein interfaces

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Abstract

We simulate by Monte Carlo method how the protein interface in aqueous solution affects the formation of clusters whose connectivity length is related to the thermodynamic correlation length of water, following the definition of the "correlated percolation". We consider a model for a protein in a water monolayer that has been shown to reproduce the anomalies of water, including the occurrence of two specific heat maxima at low temperature and pressure in a region that approaches a liquid-liquid critical point. We show that the maxima can be characterized in terms of percolation quantities at any temperature and pressure. Furthermore, we find that the protein interface promotes the formation of water clusters, a result that might be relevant for the biological functions of the proteins

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Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2016, Tutor: Giancarlo Franzese

Subject

Mètode de Montecarlo, Interfícies (Ciències físiques), Treballs de fi de grau

Subject (English)

Monte Carlo method, Interfaces (Physical sciences), Bachelor's theses

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Treballs Finals de Grau (TFG) - Física

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PUY CONTRERAS, Andreu. Numerical study of water clusters at protein interfaces. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/103145

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