Archive for the ‘Hot Article’ Category

PCCP article in Chemistry World: Surface freezing in nanodroplets

Experiments carried out by scientists in the US have provided new evidence in the controversial issue of surface freezing in alkane nanodroplets.

Experimental evidence for surface freezing in supercooled n-alkane nanodroplets

For small droplets, or systems with free surfaces, such as those in atmospheric aerosols, the freezing mechanism of hydrocarbons is a highly debated topic. Until now, experimental techniques have not been able to distinguish between surface and volume freezing.

Barbara Wyslouzil and colleagues at the Ohio State University, Columbus, are interested in understanding phase transitions and organization in nanodroplets. ‘Since surface-to-volume ratio increases as objects get smaller, nanodroplets present an obvious advantage for the study of surface effects,’ says Wyslouzil. Nanodroplets of n-octane and n-nonane were formed and rapidly cooled in a continuous flow supersonic Laval nozzle. As the condensable carrier gas mixture flows through the nozzle, the flow accelerates, effectively cooling as the pressure and temperature drop. This first condenses the vapour to liquid droplets, then freezes them.

Read the full article in Chemistry World here…

Read this article in PCCP:

Experimental evidence for surface freezing in supercooled n-alkane nanodroplets
Viraj P. Modak, Harshad Pathak, Mitchell Thayer, Sherwin J. Singer and Barbara E. Wyslouzil
DOI: 10.1039/C3CP44490B

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Studying the effects of membrane interaction and aggregation of amyloid β-peptide

Kenji Sasahara and co-authors from Japan reveal important insights into the effect of amyloid β-peptide aggregation on the dynamic properties and organization of lipid membranes in their recent PCCP paper.  Their article will be included in the upcoming PCCP themed issue on biophysical studies of protein misfolding and amyloid diseases.

Effects of membrane interaction and aggregation of amyloid β-peptide on lipid mobility and membrane domain structure

Solving the very complex biological problem of how soluble, nontoxic amyloid β-peptide become toxic amyloid fibrils rich in β-sheet structures is important in understanding Alzheimer’s disease. Previous studies have shown that ganglioside GM1 in lipid rafts are key in converting non-toxic to toxic ab species. However, there is still a vast amount to understand about the interaction of lipids and amyloid β-peptides.

Read this HOT article today:

Effects of membrane interaction and aggregation of amyloid β-peptide on lipid mobility and membrane domain structure
Kenji Sasahara, Kenichi Morigaki and Kyoko Shinya
DOI: 10.1039/C3CP44517H

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Molecular sentinel-on-chip for SERS-based biosensing

In their recent PCCP paper, Tuan Vo-Dinh, Anuj Dhawan et al. describe a unique ‘‘molecular sentinel-on-chip’’ technology for SERS-based DNA detection. They fabricated wafer-thin, triangular-shaped nanowire  arrays, and used these to detect a DNA sequence of the Ki-67 gene, a critical breast cancer biomarker.

Read this HOT article today:

Molecular sentinel-on-chip for SERS-based biosensing
Hsin-Neng Wang, Anuj Dhawan, Yan Du, Dale Batchelor, Donovan N. Leonard, Veena Misra and Tuan Vo-Dinh
DOI: 10.1039/C3CP00076A

Molecular sentinel-on-chip for SERS-based biosensing

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Adsorption mode assignment in dye-sensitized solar cells

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cellsSergei Manzhos and co-authors have calculated the anharmonic vibrations of the carboxyl group adsorbed on an anatase TiO2 surface in acetic acid. This is the first time vibrational spectra for different adsorption sites of an organic molecule have been computed and compared without neglecting anharmonicity and coupling of the attaching group. Their results are very valuable for the development of dye-sensitized solar cells because they identify the mode of adsorption of the  dye on the semiconductor surface.

Read this HOT article today:

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Matthew Chan, Tucker Carrington and Sergei Manzhos
DOI: 10.1039/C3CP00065F

This article will be included in our upcoming themed issue on spectroscopy and dynamics of medium-sized molecules and clusters: theory, experiment and applications.

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Halogen bonding and other σ-hole interactions

Peter Politzer, Jane Murray and Timothy Clark review sigma-hole bonding in their recent PCCP Perspective and its contribution to the understanding of the halogen bond and other non-covalent interactions. They detail the historic background of the concept of sigma-hole bonding from both experimental and theoretical perspectives, and present the most recent theoretical findings on the fascinating  character of this class of molecular interactions.

Read this Perspective today:

Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray and Timothy Clark
DOI: 10.1039/C3CP00054K

Halogen bonding and other σ-hole interactions

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NMR crystallography used to determine structures of powdered pharmaceutical compounds

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopyStructural characterisation of powdered solids remains a significant challenge in modern chemistry. Graeme Day, Lyndon Emsley and co-workers have used a combination of computational and solid state NMR approaches to determine the structures of powdered samples of small organic compounds.

The group show that their ab initio approach can successfully be used to identify the structures of cocaine, flutamide and flufenamic acid in their recent PCCP paper.

Read this HOT article today:

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
Maria Baias, Cory M. Widdifield, Jean-Nicolas Dumez, Hugh P. G. Thompson, Timothy G. Cooper, Elodie Salager, Sirena Bassil, Robin S. Stein, Anne Lesage, Graeme M. Day and Lyndon Emsley
DOI: 10.1039/C3CP41095A

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Towards understanding the complex biophysics of Alzheimer’s disease

Scientists from the USA provide important insights into the complex mechanism of amyloid-induced membrane disruption in their recent PCCP article, which will be included in our soon-to-be-published themed issue on biophysical studies of protein misfolding and amyloid diseases.

Zheng et al. investigated the adsorption, orientation and suface interaction of the p3 pentamer with lipid bilayers composed of both pure zwitterionic POPC and mixed anionic POPC-POPG lipids using molecular dynamics simulations.Molecular interactions of Alzheimer amyloid-β oligomers with neutral and negatively charged lipid bilayers

A pathological hall-mark of Alzheimer’s disease is the co-existence of extracellular plaques of amyloid-β and intracellular tangles of tau protein in the brain. It is generally thought that the interactions of Aβ oligomers with neuronal membranes are responsible for brain cell death and subsequent damage to learning and memory functions, but the exact details of the process are unclear. This work is valuable for future development of therapeutic agents and approactes to disrupt Aβ adsorption, aggregation and surface interaction on the membrane.

Read this HOT article today:

Molecular interactions of Alzheimer amyloid-β oligomers with neutral and negatively charged lipid bilayers
Xiang Yu, Qiuming Wang, Qingfen Pan, Feimeng Zhou and Jie Zheng
DOI: 10.1039/C3CP44448A

You may be interested to see our online collection of biophysics and biophysical chemistry in PCCP.

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Inclusion of atomic polarization in calculations of partitioning between water and lipid bilayers

Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayersJoakim Jämbeck and Alexander Lyubartsev from Stockholm University describe an effective and novel way to account for atomic polarization in simulations of the partitioning of small molecules between water and lipid bilayers.

Their approach is a useful tool for rational drug design and for understanding anesthetic and toxic action.

Read this HOT article today:

Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers
Joakim P. M. Jämbeck and Alexander P. Lyubartsev
DOI: 10.1039/C3CP44472D

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More accurate modelling of electron transfer in DNA

Table of contents imageScientists using computational techniques to look at electron-transfer processes in DNA have employed a surface-hopping approach to predict the degree of charge localisation across nucleobases. The technique should allow more accurate modeling of the effects of charge transfer within the molecule.

Different computational approaches often predict varying degrees of charge delocalisation. The commonly used mean-field method often exaggerates the degree to which charge is spread out, because of the self-interaction error inherent to DFT modeling. The surface-hopping method used in this study, however, does not suffer from such difficulties and treats transitions between charge states as distinct jumps between states.

Check out the full details of this exciting article:

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA
Tomáš Kubař and Marcus Elstner
DOI: 10.1039/C3CP44619K

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Non-lanthanide materials for telecommunication?

Hand holiding fibreopticsTelecommunication operates primarily in three wavelength windows: 750 nm to 850 nm, 1310 nm and 1530 nm to 1560 nm; where the latter is the best as a consequence of low loss-levels and the invention of erbium signal amplifiers. Nevertheless, other carbon based materials are sought in an attempt to replace, and maybe supersede, the rare earth containing systems that are used today.
Xiaoting Liu and co-workers have in ‘New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study’ embarked on a road toward the better understanding of two-photon cross-sections. In this particular case, systems based on BODIPY dyes are under theoretical scrutiny, in attempt to find a system that can work—via two-photon absorption—in the optical windows used in telecommunication.

The fact that the direct absorption of the f–f transitions are low—typically with molar absorptivities below 1 M-1cm-1—are the reason why two-photon processes might be able to compete with absorption by lanthanide ions. The systems studied in the paper never quite reach the 1510 nm window, but do make it to 1310 nm by two-photon absorption. In fact, single photon absorption of some of the systems under investigation is found to be in the high energy/high frequency range of the telecommunication window around 800 nm.

Intrigued? For the molecular structures and much, much more see:

New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study
Xiaoting Liu, Jilong Zhang, Kai Li, Xiaobo Sun, Zhijian Wu, Aimin Ren and Jikang Feng
Phys. Chem. Chem. Phys., 2013, 15, 4666-4676
DOI: 10.1039/C3CP44435J

by Dr Thomas Just Sørensen

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