Related papers: Water at interface with proteins
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
Strong influence of water molecules on the transport and magnetic properties of DNA, observed in this study, opens up real opportunities for application of DNA in molecular electronics. Interaction of the nucleobases with water molecules…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techniques allows us to study this process, which requires long…
Understanding protein folding has been one of the great challenges in biochemistry and molecular biophysics. Over the past 50 years, many thermodynamic and kinetic studies have been performed addressing the stability of globular proteins.…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature. We used as spectroscopic technique the…
Using dielectric spectroscopy and differential scanning calorimetry, we have performed a detailed investigation of the influence of water uptake on the translational and reorientational glassy dynamics in the typical ionic liquid…
A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Presented results demonstrate that the liquids, bulk 3-methylpentane 3MP…
The dynamics of a folded protein is studied in water and glycerol at a series of temperatures below and above their respective dynamical transition. The system is modeled in two distinct states whereby the protein is decoupled from the bulk…
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous studies appeared over decades, a…
When we lower the temperature of a liquid, at some point we meet a first order phase transition to the crystal. Yet, under certain conditions it is possible to keep the system in its metastable phase and to avoid crystallization. In this…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found that LH provides additional molecular-level insight into…
This work presents a tentative discussion of certain aspects of energy behavior in the context of mathematical fluid dynamics. While some observations are made regarding certain patterns in energy behavior under particular conditions, the…
The liquid and supercooled states of water show a series of anomalies whose nature is debated. A key role is attributed to the formation of structural aggregates induced by critical phenomena occurring deep in the supercooled region; the…
Among the various features of amino acids, the hydrophobic property has most visible impact on stability of a sequence folding. This is mentioned in many protein folding related work, in this paper we more elaborately discuss the…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…