Related papers: Dissecting Hydrophobic Hydration and Association
We present an extension of the Poisson-Boltzmann model in which the solute of interest is immersed in an assembly of self-orienting Langevin water dipoles, anions, cations, and hydrophobic molecules, all of variable densities. Interactions…
The long range attractive force between two hydrophobic surfaces immersed in water is observed to decrease exponentially with their separation -- this distance-dependence of effective force is known as the hydrophobic force law (HFL). We…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
Current major approaches to access surface hydrophobicity include directly introducing hydrophobic nonpolar groups/molecules into surface or elaborately fabricating surface roughness. Here, for the first time, molecular dynamics simulations…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
An understanding of density fluctuations in bulk water has made significant contributions to our understanding of the hydration and interactions of idealized, purely repulsive hydrophobic solutes. To similarly inform the hydration of…
The fundamental role of hydrophobic interactions in nature and technology has motivated decades long research aimed at measuring the distance-dependent hydrophobic force and identifying its origin. This quest has nevertheless proved more…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean force and molecular-scale hydrodynamics are computed from…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of gaining insight into the molecular origins of hydrophobic effects. The model is based on the fundamental relation…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…
Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinities, kinetic rates and pathways for their association to…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in $P^4$…