Modeling molecular interactions in water: From pairwise to many-body potential energy functions

GA Cisneros, KT Wikfeldt, L Ojamäe, J Lu… - Chemical …, 2016 - ACS Publications
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Modeling water, the hydrophobic effect, and ion solvation

KA Dill, TM Truskett, V Vlachy… - Annu. Rev. Biophys …, 2005 - annualreviews.org
▪ Abstract Water plays a central role in the structures and properties of biomolecules—
proteins, nucleic acids, and membranes—and in their interactions with ligands and drugs …

[HTML][HTML] Liquid–liquid transition and polyamorphism

H Tanaka - The Journal of Chemical Physics, 2020 - pubs.aip.org
Two or more liquid states may exist even for single-component substances, which is known
as liquid polymorphism, and the transition between them is called liquid–liquid transition …

Supercooled and glassy water

PG Debenedetti, HE Stanley - Physics Today, 2003 - pubs.aip.org
Supercooled and Glassy Water | Physics Today | AIP Publishing Skip to Main Content Search
Dropdown Menu header search search input Search input auto suggest filter your search …

Water modeled as an intermediate element between carbon and silicon

V Molinero, EB Moore - The Journal of Physical Chemistry B, 2009 - ACS Publications
Water and silicon are chemically dissimilar substances with common physical properties.
Their liquids display a temperature of maximum density, increased diffusivity on …

Understanding water's anomalies with locally favoured structures

J Russo, H Tanaka - Nature communications, 2014 - nature.com
Water is a complex liquid that displays a surprising array of unusual properties, the most
famous being the density maximum at about 4° C. The origin of these anomalies is still a …

Structures of high-density and low-density water

AK Soper, MA Ricci - Physical review letters, 2000 - APS
The three site-site partial structure factors for water have been measured as a function of
pressure, using neutron diffraction, at a temperature of 268 K. It is found that the measured …

Effect of hydrogen bond cooperativity on the behavior of water

K Stokely, MG Mazza, HE Stanley… - Proceedings of the …, 2010 - pnas.org
Four scenarios have been proposed for the low-temperature phase behavior of liquid water,
each predicting different thermodynamics. The physical mechanism that leads to each is …

Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover

S Rajamani, TM Truskett, S Garde - … of the National Academy of Sciences, 2005 - pnas.org
Small and large hydrophobic solutes exhibit remarkably different hydration thermodynamics.
Small solutes are accommodated in water with minor perturbations to water structure, and …

Impact of urea on water structure: a clue to its properties as a denaturant?

AK Soper, EW Castner Jr, A Luzar - Biophysical chemistry, 2003 - Elsevier
A new investigation of the structure of urea–water solutions at a mole ratio of 1 urea to 4
water molecules is described. Neutron diffraction is used in conjunction with isotope …