310 citations · 1.2k across the 14 of their papers we have counts for
16 papers
Understanding Hydrophobic Effects: Insights from Water Density Fluctuations
Nicholas B. Rego, Amish J. Patel
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology and beyond. % Here, we review the theoretical, computatio…
Characterizing the Interplay between Polymer Solvation and Conformation
Debdas Dhabal, Zhitong Jiang, Amish J. Patel
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus impo…
Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes
Zhitong Jiang, Richard C. Remsing, Nicholas B. Rego +1
Hydrophobic effects drive diverse aqueous assemblies, such as micelle formation or protein folding, wherein the solvent plays an important role. Consequently, characterizing the fr…
Characterizing Surface Wetting and Interfacial Properties using Enhanced Sampling (SWIPES)
Hao Jiang, Suruchi Fialoke, Zachariah Vicars +1
We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface,…
Protein Hydration Waters are Susceptible to Unfavorable Perturbations
Nicholas B. Rego, Erte Xi, Amish J. Patel
The interactions of a protein, its phase behavior, and ultimately, its ability to function, are all influenced by the interactions between the protein and its hydration waters. Her…
Sparse Sampling of Water Density Fluctuations near Liquid-Vapor Coexistence
Erte Xi, Sean M. Marks, Suruchi Fialoke +1
The free energetics of water density fluctuations in bulk water, at interfaces, and in hydrophobic confinement inform the hydration of hydrophobic solutes as well as their interact…
Spontaneous Recovery of Superhydrophobicity on Nanotextured Surfaces
Suruchi Prakash, Erte Xi, Amish J. Patel
Rough or textured hydrophobic surfaces are dubbed superhydrophobic due to their numerous desirable properties, such as water repellency and interfacial slip. Superhydrophobicity st…
Sparse Sampling of Water Density Fluctuations in Interfacial Environments
Erte Xi, Richard C. Remsing, Amish J. Patel
The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the e…
Pathways to dewetting in hydrophobic confinement
Richard C. Remsing, Erte Xi, Srivathsan Vembanur +4
Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According…
Water Density Fluctuations Relevant to Hydrophobic Hydration are Unaltered by Attractions
Richard C. Remsing, Amish J. Patel
An understanding of density fluctuations in bulk water has made significant contributions to our understanding of the hydration and interactions of idealized, purely repulsive hydr…
Sitting at the edge: How biomolecules use hydrophobicity to tune their interactions and function
Amish J. Patel, Patrick Varilly, Sumanth N. Jamadagni +3
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use…
Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic
Benjamin Rotenberg, Amish J. Patel, David Chandler
While individual water molecules adsorb strongly on a talc surface (hydrophilic behavior), a droplet of water beads up on the same surface (hydrophobic behavior). To rationalize th…
Quantifying density fluctuations in volumes of all shapes and sizes using indirect umbrella sampling
Amish J. Patel, Patrick Varilly, David Chandler +1
Water density fluctuations are an important statistical mechanical observable that is related to many-body correlations, as well as hydrophobic hydration and interactions. Local wa…
Extended surfaces modulate and can catalyze hydrophobic effects
Amish J. Patel, Patrick Varilly, Sumanth N. Jamadagni +3
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study h…
An improved coarse-grained model of solvation and the hydrophobic effect
Patrick Varilly, Amish J. Patel, David Chandler
We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks (LCW) theory [J. Phys. Chem. B 103,…
Fluctuations of water near extended hydrophobic and hydrophilic surfaces
Amish J. Patel, David Chandler
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and…