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Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction‐Field Method for the Solvation Free Energies of Amino Acid Side‐Chain Analogs

27-Mar-2015 | Martin Zachmann, Gerald Mathias, Iris Antes, ChemPhysChem, 2015

Abstract Optimization of the Hamiltonian dielectric solvent (HADES) method for biomolecular simulations in a dielectric continuum is presented with the goal of calculating accurate absolute solvation free energies while retaining the model’s accuracy in predicting conformational free‐energy ...


Female Employment Reduces Fertility in Rural Senegal

27-Mar-2015 | Goedele Van den Broeck et al., PLoS ONE, 2015

by Goedele Van den Broeck, Miet Maertens Economic growth and modernization of society are generally associated with fertility rate decreases but which forces trigger this is unclear. In this paper we assess how fertility changes with increased labor market participation of women in rural ...


Isotopic disproportionation during hydrogen isotopic analysis of nitrogen‐bearing organic compounds

26-Mar-2015 | Sreejesh Nair, Heike Geilmann, Tyler B. Coplen, Haiping Qi, Matthias Gehre, Arndt Schimmelmann, Willi A. Brand, Rapid Communications in Mass Spectrometry, 2015

Rationale High‐precision hydrogen isotope ratio analysis of nitrogen‐bearing organic materials using high‐temperature conversion (HTC) techniques has proven troublesome in the past. Formation of reaction products other than molecular hydrogen (H2) has been suspected as a possible cause of ...


Unexpected Occurrence of Volatile Dimethylsiloxanes in Antarctic Soils, Vegetation, Phytoplankton, and Krill

25-Mar-2015 | Josep Sanchís; Ana Cabrerizo; Cristóbal Galbán-Malagón; Damià Barceló; Marinella Farré; Jordi Dachs, Environmental Science & Technology, 2015

Volatile methyl siloxanes (VMS) are high-production synthetic compounds, ubiquitously found in the environment of source regions. Here, we show for the first time the occurrence of VMS in soils, vegetation, phytoplankton, and krill samples from the Antarctic Peninsula region, which questions ...


Development of PET Probes for Cancer Imaging

24-Mar-2015 | Huang, Rui; Wang, Mingwei; Zhu, Yizhou; S. Conti, Peter; Chen, Kai, Current Topics in Medicinal Chemistry, 2015

Abstract: Positron emission tomography (PET) is one of the most rapidly growing areas of medical imaging for cancer research. The principal goal of PET imaging is to visualize, characterize, and measure biological processes at the molecular and cellular levels in living subjects using ...


Kinetics of protein and textural changes in Atlantic salmon under frozen storage

22-Mar-2015 | Author(s): Fabián Alberto Aguilera Barraza , Roberto Agustín Quevedo León , Patricia Ximena López Álvarez, Food Chemistry, 2015

Publication date: 1 September 2015 Source:Food Chemistry, Volume 182 Author(s): Fabián Alberto Aguilera Barraza , Roberto Agustín Quevedo León , Patricia Ximena López Álvarez Fish proteins are highly susceptible to changes during frozen storage, leading to modifications in protein ...


Practical aspects in gas chromatography–mass spectrometry for the analysis of pesticide residues in exotic fruits

22-Mar-2015 | Author(s): Julio César España Amórtegui , Jairo Arturo Guerrero Dallos, Food Chemistry, 2015

Publication date: 1 September 2015 Source:Food Chemistry, Volume 182 Author(s): Julio César España Amórtegui , Jairo Arturo Guerrero Dallos The most relevant parameters of a multimode inlet were optimized to increase the injection volume up to 25μL using solvent vent mode in order to ...


Carboxymethylcellulose (CMC) as a model compound of cellulose fibers and polyamideamine epichlorohydrin (PAE)–CMC interactions as a model of PAE–fibers interactions of PAE‐based wet strength papers

21-Mar-2015 | Eder J. Siqueira, Marie‐Christine B. Salon, Mohamed N. Belgacem, Evelyne Mauret, Journal of Applied Polymer Science, 2015

ABSTRACT Carboxymethylcellulose (CMC) is a cellulose derivative obtained by the carboxymethylation of some hydroxyl groups in the cellulose macromolecules. In this article, we use CMC as a model compound of cellulose fibers to study polyamineamide epichlorohydrin (PAE)–fibers interactions ...


Amorphous Phase Modulus and Micro–Macro Scale Relationship in Polyethylene via in Situ SAXS and WAXS

19-Mar-2015 | Bijin Xiong; Olivier Lame; Jean-Marc Chenal; Cyrille Rochas; Roland Seguela; Gerard Vigier, Macromolecules, 2015

The small strain mechanical behavior of bulk polyethylene was investigated at the local scale of the lamella stackings by means of combined in situ SAXS and WAXS at different testing temperatures. Three different thermal treatments on four materials afforded studying a wide range of ...


Molecules, Vol. 20, Pages 5137-5151: Antiviral Activity of a Nanoemulsion of Polyprenols from Ginkgo Leaves against Influenza A H3N2 and Hepatitis B Virus in Vitro

19-Mar-2015 | Wang, Cheng-Zhang ; Li, Wen-Jun ; Tao, Ran ; Ye, Jian-Zhong ; Zhang, Hong-Yu, Molecules, 2015

In order to improve the bioavailability levels of polyprenols (derived from ginkgo leaves (GBP)) in the human body, a GBP nanoemulsion was prepared, and its antiviral activity was evaluated against influenza A H3N2 and hepatitis B virus in vitro. Methods: A GBP nanoemulsion was prepared by ...


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