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https://www.readbyqxmd.com/read/28817382/quantum-mechanical-force-fields-for-condensed-phase-molecular-simulations
#1
Timothy J Giese, Darrin M York
Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application...
August 17, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28816865/liquid-crystal-spatial-light-modulators-for-simulating-zonal-multifocal-lenses
#2
Yiyu Li, Arthur Bradley, Renfeng Xu, Pete S Kollbaum
SIGNIFICANCE: To maximize efficiency of the normally lengthy and costly multizone lens design and testing process, it is advantageous to evaluate the potential efficacy of a design as thoroughly as possible prior to lens fabrication and on-eye testing. The current work describes an ex vivo approach of optical design testing. PURPOSE: The aim of this study was to describe a system capable of examining the optical characteristics of multizone bifocal and multifocal optics by subaperture stitching using liquid crystal technologies...
August 14, 2017: Optometry and Vision Science: Official Publication of the American Academy of Optometry
https://www.readbyqxmd.com/read/28815463/the-many-faces-and-phases-of-ceramide-and-sphingomyelin-i-single-lipids
#3
REVIEW
María Laura Fanani, Bruno Maggio
Ceramides, the simplest kind of two-chained sphingolipids, contain a single hydroxyl group in position 1 of the sphingoid base. Sphingomyelins further contain a phosphocholine group at the OH of position 1 of ceramide. Ceramides and sphingomyelins show a variety of species depending on the fatty acyl chain length, hydroxylation, and unsaturation. Because of the relatively high transition temperature of sphingomyelin compared to lecithin and, particularly, of ceramides with 16:0-18:0 saturated chains, a widespread idea on their functional importance refers to formation of rather solid domains enriched in sphingomyelin and ceramide...
August 16, 2017: Biophysical Reviews
https://www.readbyqxmd.com/read/28815194/focusing-light-inside-dynamic-scattering-media-with-millisecond-digital-optical-phase-conjugation
#4
Yan Liu, Cheng Ma, Yuecheng Shen, Junhui Shi, Lihong V Wang
Wavefront shaping based on digital optical phase conjugation (DOPC) focuses light through or inside scattering media, but the low speed of DOPC prevents it from being applied to thick, living biological tissue. Although a fast DOPC approach was recently developed, the reported single-shot wavefront measurement method does not work when the goal is to focus light inside, instead of through, highly scattering media. Here, using a ferroelectric liquid crystal based spatial light modulator, we develop a simpler but faster DOPC system that focuses light not only through, but also inside scattering media...
February 2017: Optica
https://www.readbyqxmd.com/read/28814125/recreational-drug-use-at-a-major-music-festival-trend-analysis-of-anonymised-pooled-urine
#5
Lotte Christine Groth Hoegberg, Cecilie Christiansen, Jesper Soe, Rasmus Telving, Mette Findal Andreasen, Dan Staerk, Lona Louring Christrup, Kenneth Thermann Kongstad
OBJECTIVE: The spread of new psychoactive substances (NPS) has expanded rapidly in the last decade. The complexity of the pharmacological effects of NPS challenges the traditional treatment guidelines, and information of the emergence of new arrivals is valuable. Our knowledge on the actual range of recreational drugs used and NPS available in Denmark is limited as identification is possible only when consumers become patients in the healthcare system or through drug seizures. We aimed to detect classical recreational drugs and NPS in the urine of music festival attendees and evaluate if the use of NPS could have been predicted by comparing study data with drug seizure data from the previous year published by European and Danish health authorities...
August 17, 2017: Clinical Toxicology
https://www.readbyqxmd.com/read/28813044/short-bent-core-molecules-x-ray-polarization-dielectricity-texture-and-electro-optics-investigations
#6
S Torgova, S P Sreenilayam, Yu P Panarin, O Francescangeli, F Vita, J K Vij, E Pozhidaev, M Minchenko, C Ferrero, A Strigazzi
Bent-core liquid crystals based on 1,2,4-oxadiazole as a central unit have been the first mesogens to exhibit a ferroelectric response in the nematic phase. This behavior has been widely recognized as due to the presence of smectic-like polar cybotactic clusters permeating the nematic phase. Unfortunately, these compounds exhibited rather high melting points, about 120 °C, due to the presence of four benzene rings in the molecules. Here we describe the synthesis and physical characterization of a new series of BC mesogens, featuring the same bent core as the previous compounds but shorter outer substituents...
August 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28812072/critical-universality-and-asymmetry-of-ionic-solution-iodobenzene-1-decyl-3-methyl-imidazolium-bis-trifluorosulfonyl-imide
#7
Xiaoyi Tao, Tianxiang Yin, Weiguo Shen
The liquid-liquid coexistence curve, heat capacity in the critical and noncritical regions, and the turbidity in critical one-phase and two-phase regions of the binary solution {iodobenzene + 1-decyl-3-methylimidazolium bis(trifluorosulfonyl)imide ([C10mim][NTf2])} have been precisely measured. From the data collected in the critical region, the critical exponents α, β, γ and ν, as well as the universal critical amplitude ratios RB and X were obtained and were shown to agree well with their theoretical values for the 3D-Ising universality class, which further confirmed the 3D-Ising criticality of ionic solutions even in a very low relative permittivity solvent...
August 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28810780/a-surprisingly-simple-correlation-between-the-classical-and-quantum-structural-networks-in-liquid-water
#8
Peter Hamm, George S Fanourgakis, Sotiris S Xantheas
Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water's macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28810766/mixtures-of-two-self-and-mutually-associating-liquids-phase-behavior-second-virial-coefficients-and-entropy-enthalpy-compensation-in-the-free-energy-of-mixing
#9
Jacek Dudowicz, Jack F Douglas, Karl F Freed
The theoretical description of the phase behavior of polymers dissolved in binary mixtures of water and other miscible solvents is greatly complicated by the self- and mutual-association of the solvent molecules. As a first step in treating these complex and widely encountered solutions, we have developed an extension of Flory-Huggins theory to describe mixtures of two self- and mutually-associating fluids comprised of small molecules. Analytic expressions are derived here for basic thermodynamic properties of these fluid mixtures, including the spinodal phase boundaries, the second osmotic virial coefficients, and the enthalpy and entropy of mixing these associating solvents...
August 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28809978/phase-separation-dynamics-of-polydisperse-colloids-a-mean-field-lattice-gas-theory
#10
Pablo de Castro, Peter Sollich
New insights into phase separation in colloidal suspensions are provided via a dynamical theory based on the polydisperse lattice-gas model. The model gives a simplified description of polydisperse colloids, incorporating a hard-core repulsion combined with polydispersity in the strength of the attraction between neighbouring particles. Our mean-field equations describe the local concentration evolution for each of an arbitrary number of species, and for an arbitrary overall composition of the system. We focus on the predictions for the dynamics of colloidal gas-liquid phase separation after a quench into the coexistence region...
August 15, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28809420/rapid-identification-of-%C3%AE-glucosidase-inhibitors-from-dioscorea-opposita-thunb-peel-extract-by-enzyme-functionalized-fe3o4-magnetic-nanoparticles-coupled-with-hplc-ms-ms
#11
Songsong Zhang, Dandan Wu, Huan Li, Jinhua Zhu, Weiping Hu, Minghua Lu, Xiuhua Liu
Dioscorea opposita Thunb, commonly known as "yam" that has a long dietary therapy history for diabetes, is widely consumed as a botanical dietary supplement and widely cultivated in China. In this work, a method for rapid screening of α-glucosidase inhibitors from Dioscorea opposita Thunb peel extract was developed using α-glucosidase functionalized magnetic nanoparticles (αG-MNPs) as a solid phase extraction absorbent in combination with high performance liquid chromatography-mass spectrometry (HPLC-MS)...
August 15, 2017: Food & Function
https://www.readbyqxmd.com/read/28808391/resolving-identification-issues-of-saraca-asoca-from-its-adulterant-and-commercial-samples-using-phytochemical-markers
#12
Satisha Hegde, Harsha Vasudev Hegde, Sunil Satyappa Jalalpure, Malleswara Rao Peram, Sandeep Ramachandra Pai, Subarna Roy
Saraca asoca (Roxb.) De Wilde (Ashoka) is a highly valued endangered medicinal tree species from Western Ghats of India. Besides treating cardiac and circulatory problems, S. asoca provides immense relief in gynecological disorders. Higher price and demand, in contrast to the smaller population size of the plant, have motivated adulteration with other plants such as Polyalthia longifolia (Sonnerat) Thwaites. The fundamental concerns in quality control of S. asoca arise due to its part of medicinal value (Bark) and the chemical composition...
July 2017: Pharmacognosy Magazine
https://www.readbyqxmd.com/read/28808379/screening-of-fruits-of-seven-plants-indicated-for-medicinal-use-in-iraq
#13
Omar Aldulaimi
INTRODUCTION: Coumarins exert many biological effects in humans, animals, and plants, which make the evaluation of their biological activities and study of their role in ethnomedicine highly valued. OBJECTIVES: Here, we selected seven plants which have ethnopharmacological use as antimicrobial in Iraq and the aims were to quantify the two structural isomers bergapten and methoxsalen in their seeds, to evaluate the antibacterial activities against several clinical isolates, and to isolate bergapten and methoxsalen from Ammi majus...
July 2017: Pharmacognosy Magazine
https://www.readbyqxmd.com/read/28808378/rutamarin-an-active-constituent-from-ruta-angustifolia-pers-induced-apoptotic-cell-death-in-the-ht29-colon-adenocarcinoma-cell-line
#14
Shafinah Ahmad Suhaimi, Sok Lai Hong, Sri Nurestri Abdul Malek
BACKGROUND: Ruta angustifolia Pers. is a perennial herb that is cultivated worldwide, including Southeast Asia, for the treatment of various diseases as traditional medicine. OBJECTIVE: The purpose of the study was to identify an active principle of R. angustifolia and to investigate its effect on the HT29 cell death. MATERIALS AND METHODS: The methanol and fractionated extracts (hexane, chloroform, ethyl acetate, and water) of R. angustifolia Pers...
July 2017: Pharmacognosy Magazine
https://www.readbyqxmd.com/read/28807851/toxic-pyrrolizidine-alkaloids-provide-a-warning-sign-to-overuse-of-the-ethnomedicine-arnebia-benthamii
#15
Latif Ahmad, He Yi, Jia-Chen Hao, Andrew Semotiuk, Quan-Ru Liu, Paras Mazari
ETHNOPHARMACOLOGICAL RELEVANCE: From early times man has used medicinal plants for the treatment of various ailments and basic health care needs. The use of herbal medicines has increased day by day and with this, so do reports of adverse events, poisoning, and suspected toxicity. Similarly, the indigenous communities of Neelum Valley in Azad Kashmir commonly use Arnebia benthamii (Wall. ex G.Don) I.M.Johnst. for medicinal purposes to treat various human aliments. Besides their medicinal uses, it also contains hepatotoxic pyrrolizidine alkaloids (PAs)...
August 11, 2017: Journal of Ethnopharmacology
https://www.readbyqxmd.com/read/28807277/recovery-of-bovine-babesia-spp-after-long-term-cryostorage-and-comparison-of-bovine-donor-erythrocytes-and-serum
#16
Amer Alhaboubi, Lan He, Kimberly McCormack, Amber Gustafson, Patricia J Holman
Cultured Babesia bovis and Babesia bigemina were recovered from liquid nitrogen storage nearly 30 years after they were cryopreserved. Four cattle were compared as donors of erythrocytes and serum for microaerophilous stationary phase (MASP) cultures for recovery of B. bigemina. Erythrocytes and serum from only one (#913) of the four animals supported growth of B. bigemina. Two B. bigemina (frozen in 1986 and 1987) and two B. bovis (both frozen in 1986) cryostocks were recovered from liquid nitrogen storage and all four recovered and thrived in #913 erythrocytes and serum...
August 30, 2017: Veterinary Parasitology
https://www.readbyqxmd.com/read/28806571/separation-and-characterization-of-allergic-polymerized-impurities-in-cephalosporins-by-2d-hpsec%C3%A3-lc-it-tof-ms
#17
Yu Xu, DanDan Wang, Lan Tang, Jian Wang
Eleven unknown allergic impurities in cefodizime, cefmenoxime and cefonicid were separated and characterized by a trap-free two-dimensional high performance size exclusion chromatography (HPSEC) and reversed phase liquid chromatography (RP-HPLC) coupled to high resolution ion trap/time-of-flight mass spectrometry (2D-HPSEC×LC-IT-TOF MS) with positive and negative modes of electrospray ionization method. Separation and characterization the allergic polymerized impurities in β-lactam antibiotics were on the basis of column-switching technique which effectively combined the advantages of HPSEC and the ability of RP-HPLC to identify the special impurities...
August 2, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28805260/determination-of-carbon-isotope-enrichment-factors-of-cis-dce-after-precursor-amendment
#18
Simon Leitner, Thomas G Reichenauer, Andrea Watzinger
RATIONALE: Bacterial reductive dechlorination of the groundwater contaminant tetrachloroethene (PCE) involves the formation of lower chlorinated metabolites. Metabolites can be instantaneously formed and consumed in this sequential process; quantification and validation of their isotopic effects conventionally rely on separate laboratory microcosm studies. Here, we present an evaluation method enabling the determination of the carbon isotope enrichment factor (ε) for the intermediate cis-dichloroethene (cis-DCE) by a single laboratory microcosm study initially amending the precursor PCE only...
August 14, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28805215/the-influence-of-a-thermoresponsive-polymer-on-the-microdynamic-phase-transition-mechanisms-of-distinctly-structured-thermoresponsive-ionic-liquids
#19
Lan Ma, Ge Wang, Shengtong Sun, Peiyi Wu
The study of a ternary solution involving a thermoresponsive polymer, a thermoresponsive ionic liquid (IL), and a solvent will not only help with interpreting their distinct phase transition behavior, but also promote the development of novel thermoresponsive systems. In this paper, we investigate the influence of a conventional thermoresponsive polymer, poly(2-isopropyl-2-oxazoline) (PIPOZ), on the phase transition behavior of two thermoresponsive ILs ([P4,4,4,6][MC3S], [P4,4,4,4][SS]) with different structures...
August 14, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28804799/ti2au2c-and-ti3au2c2-formed-by-solid-state-reaction-of-gold-with-ti2alc-and-ti3alc2
#20
H Fashandi, C-C Lai, M Dahlqvist, J Lu, J Rosen, L Hultman, G Greczynski, M Andersson, A Lloyd Spetz, P Eklund
Incorporation of layers of noble metals in non-van der Waals layered materials may be used to form novel layered compounds. Recently, we demonstrated a high-temperature-induced exchange process of Au with Si in the layered phase Ti3SiC2, resulting in the formation of Ti3AuC2 and Ti3Au2C2. Here, we generalize this technique showing that Au/Ti2AlC and Au/Ti3AlC2 undergo an exchange reaction at 650 °C to form Ti2Au2C and Ti3Au2C2 and determine their structures by electron microscopy, X-ray diffraction, and ab initio calculations...
August 14, 2017: Chemical Communications: Chem Comm
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