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 …
Energetic and entropic considerations for coarse-graining
KM Kidder, RJ Szukalo, WG Noid - The European Physical Journal B, 2021 - Springer
Molecular dynamics simulations often adopt coarse-grained (CG) models to investigate
length-and time-scales that cannot be effectively addressed with atomically detailed models …
length-and time-scales that cannot be effectively addressed with atomically detailed models …
Local solvation structures govern the mixing thermodynamics of glycerol–water solutions
Glycerol is a major cryoprotective agent and is widely used to promote protein stabilization.
By a combined experimental and theoretical study, we show that global thermodynamic …
By a combined experimental and theoretical study, we show that global thermodynamic …
Evidence for entropically controlled interfacial hydration in mesoporous organosilicas
At aqueous interfaces, the distribution and dynamics of adsorbates are modulated by the
behavior of interfacial water. Hydration of a hydrophobic surface can store entropy via the …
behavior of interfacial water. Hydration of a hydrophobic surface can store entropy via the …
Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution
Performance of membranes for water purification is highly influenced by the interactions of
solvated species with membrane surfaces, including surface adsorption of solutes upon …
solvated species with membrane surfaces, including surface adsorption of solutes upon …
Relationships between molecular structural order parameters and equilibrium water dynamics in aqueous mixtures
Water's unique thermophysical properties and how it mediates aqueous interactions
between solutes have long been interpreted in terms of its collective molecular structure …
between solutes have long been interpreted in terms of its collective molecular structure …
Peering inside the black box: Learning the relevance of many-body functions in Neural Network potentials
Machine learned potentials are becoming a popular tool to define an effective energy model
for complex systems, either incorporating electronic structure effects at the atomistic …
for complex systems, either incorporating electronic structure effects at the atomistic …
Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces
BC Dallin, AS Kelkar, RC Van Lehn - Chemical Science, 2023 - pubs.rsc.org
The hydrophobicity of an interface determines the magnitude of hydrophobic interactions
that drive numerous biological and industrial processes. Chemically heterogeneous …
that drive numerous biological and industrial processes. Chemically heterogeneous …
Sequence modulates polypeptoid hydration water structure and dynamics
We use molecular dynamics simulations to investigate the effect of polypeptoid sequence on
the structure and dynamics of its hydration waters. Polypeptoids provide an excellent …
the structure and dynamics of its hydration waters. Polypeptoids provide an excellent …
Topology-based phase identification of bulk, interface, and confined water using an edge-conditioned convolutional graph neural network
Water plays a significant role in various physicochemical and biological processes.
Understanding and identifying water phases in various systems such as bulk, interface, and …
Understanding and identifying water phases in various systems such as bulk, interface, and …