Water structure and properties at hydrophilic and hydrophobic surfaces
The properties of water on both molecular and macroscopic surfaces critically influence a
wide range of physical behaviors, with applications spanning from membrane science to …
wide range of physical behaviors, with applications spanning from membrane science to …
Weakly hydrated anions bind to polymers but not monomers in aqueous solutions
Weakly hydrated anions help to solubilize hydrophobic macromolecules in aqueous
solutions, but small molecules comprising the same chemical constituents precipitate out …
solutions, but small molecules comprising the same chemical constituents precipitate out …
Recent experimental advances on hydrophobic interactions at solid/water and fluid/water interfaces
Hydrophobic effects play important roles in a wide range of natural phenomena and
engineering processes such as coalescence of oil droplets in water, air flotation of mineral …
engineering processes such as coalescence of oil droplets in water, air flotation of mineral …
Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities
We employ an all-atom molecular dynamics (MD) simulation framework to unravel water
microstructure and ion properties for cationic [poly (2-(methacryloyloxy) ethyl) …
microstructure and ion properties for cationic [poly (2-(methacryloyloxy) ethyl) …
How far is “bulk water” from interfaces? Depends on the nature of the surface and what we measure
Using systematic molecular dynamics (MD) simulations, we revisit the question: At what
distance from an interface do the properties of “bulk water” get recovered? We have …
distance from an interface do the properties of “bulk water” get recovered? We have …
Why computed protein folding landscapes are sensitive to the water model
We investigate the effect of solvent models on the computed thermodynamics of protein
folding. Atomistic folding simulations of a fast-folding mini-protein, CLN025, were employed …
folding. Atomistic folding simulations of a fast-folding mini-protein, CLN025, were employed …
Molecular dynamics investigation of nanoscale hydrophobicity of polymer surfaces: what makes water wet?
The wettability of a polymer surface─ related to its hydrophobicity or tendency to repel
water─ can be crucial for determining its utility, such as for a coating or a purification …
water─ can be crucial for determining its utility, such as for a coating or a purification …
Hydration of linear alkanes is governed by the small length-scale hydrophobic effect
Length-scale dependence of the hydrophobic effect is well understood for apolar spherical
solutes: for small solutes (diameter, d≲ 0.8 nm), the hydration free energy is entropically …
solutes: for small solutes (diameter, d≲ 0.8 nm), the hydration free energy is entropically …
Direct measurement of interhelical DNA repulsion and attraction by quantitative cross-linking
To better understand the forces that mediate nucleic acid compaction in biology, we
developed the disulfide cross-linking approach xHEED (X-linking of Helices to measure …
developed the disulfide cross-linking approach xHEED (X-linking of Helices to measure …
Osmolyte-induced conformational stabilization of a hydrophobic polymer
Elucidating the mechanistic role of osmolytes on conformations of hydrophobic prototypical
macromolecules in principle is the step** stone towards understanding the effect of …
macromolecules in principle is the step** stone towards understanding the effect of …