We performed molecular dynamics simulations on systems containing stretched water and a C buckyball molecule. Our goals were to understand how the presence of the hydrophobic impurity influences the rate of cavitation in stretched water and how the change in pressure (an increase in the value of negative pressure) affects the nature of hydrophobic hydration. Our simulations show that the presence of a buckyball increases the rate of cavitation in water under negative pressure. When studying the influence of the degree of stretching on hydration, we observed that at pressures above -100 MPa the mechanism of hydrophobic hydration is the one that characterizes hydration of a small particle. At some pressure below -100 MPa, there is a crossover in the mechanism of hydration where dewetting occurs by forming cavities next to the surface of the buckyball, and this is characteristic of hydrophobic hydration of large particles.
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http://dx.doi.org/10.1021/acs.jpclett.9b02511 | DOI Listing |
ACS Omega
December 2024
Beijing National Laboratory for Molecular Sciences, Molecular Reaction Dynamics Laboratory, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
Structurally knowing the active sites of a drug is important for understanding its therapeutic functions. S086 is a novel angiotensin receptor-neprilysin inhibitor that consists of the molecular moieties of EXP3174 (the active metabolite of the angiotensin receptor blocker losartan) and sacubitril (a neprilysin inhibitor prodrug) in a 1:1 molar ratio. There are two forms of cocrystals of S086, namely, ξ-crystal and α-crystal, which were formed both via intermolecular coordination bonding to calcium ions, with the aid of internal water.
View Article and Find Full Text PDF: Cholera remains a major (and increasing) global public health problem. Goma, in the eastern Democratic Republic of Congo (DRC), has been a major cholera hotspot in Africa since 1994 and is currently experiencing one of the largest outbreaks in the world. This article contributes to the existing scholarship on cholera risk by utilizing a variety of qualitative research methods.
View Article and Find Full Text PDFSmall
December 2024
Beijing Advanced Innovation Center for Soft Matter Science and Engineering, State Key Laboratory of Chemical Resource Engineering, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing, 100029, China.
Tumor hypoxia and heat resistance as well as the light penetration deficiency severely compromise the phototherapeutic efficacy, developing phototherapeutic agents to overcome these issues has been sought-after goal. Herein, a diradical-featured organic small-molecule semiconductor, namely TTD-CN, has been designed to show low exciton binding energy of 42 meV by unique dimeric π-π aggregation, promoting near-infrared (NIR) absorption beyond 808 nm and effective photo-induced charge separation. More interestingly, its redox potentials are tactfully manipulated for water splitting to produce O and reduction of O to generate O .
View Article and Find Full Text PDFProc Natl Acad Sci U S A
December 2024
Institute of Physical Chemistry, Rheinisch-Westfälische Technische Hochschule Aachen University, Aachen 52074, Germany.
The adsorption of ellipsoidal colloidal particles on liquid interfaces induces interfacial deformation, resulting in anisotropic interface-mediated interactions and the formation of superstructures. Soft prolate-shaped microgels at the air-water interface offer an ideal model for studying spontaneous capillary-driven self-assembly due to their tunable aspect ratio, controlled functionality, and softness. These microgels consist of a polystyrene core surrounded by a cross-linked, fluorescently labeled poly([Formula: see text]-isopropylmethylacrylamide) shell.
View Article and Find Full Text PDFBioinspir Biomim
December 2024
Biomimetics Laboratory, The University of Auckland Auckland Bioengineering Institute, 70 Symonds Street, Level 6, Auckland, 1010, NEW ZEALAND.
The propulsive fins of ray-finned fish are used for large scale locomotion and fine maneuvering, yet also provide sensory feedback regarding hydrodynamic loading and the surrounding environment. This information is gathered via nerve cells in the webbing between their fin rays. A similar bioinspired system that can gather force feedback from fin motion could enable valuable insight into robotic underwater locomotion improving swimming efficiency and orientation.
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