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Comparing three stochastic search algorithms for computational protein design: Monte Carlo, replica exchange Monte Carlo, and a multistart, steepest‐descent heuristic

20-May-2016 | David Mignon, Thomas Simonson, Journal of Computational Chemistry, 2016

Computational protein design depends on an energy function and an algorithm to search the sequence/conformation space. We compare three stochastic search algorithms: a heuristic, Monte Carlo (MC), and a Replica Exchange Monte Carlo method (REMC). The heuristic performs a steepest‐descent ...

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Preparation of poly(vinylalcohol)/poly(acrylamide‐co‐vinyl imidazole)/γ‐Fe2O3 semi‐IPN nanocomposite and their application for removal of heavy metal ions from water

20-May-2016 | Zahra Sekhavat Pour, Mousa Ghaemy, Polymers for Advanced Technologies, 2016

A series of magnetic semi‐interpenetrating polymer network (semi‐IPN) hydrogels was prepared in one‐stage strategy composed of linear poly(vinyl alcohol) (PVA) chains and magnetic γ‐Fe2O3 nanoparticles entrapped within the cross‐linked poly(acrylamide‐co‐vinylimidazole) (poly(AAm‐co‐VI)) ...

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One‐step immersion method for fabricating superhydrophobic aluminum alloy with excellent corrosion resistance

20-May-2016 | Libang Feng, Yanhui Che, Yanhua Liu, Zhongna Yan, Yanping Wang, Xiaohu Qiang, Surface and Interface Analysis, 2016

This work develops a facile one‐step immersion method for preparing the superhydrophobic aluminum alloy, i.e. the aluminum alloy is treated with stearic acid (STA)–ethanol–H2O solution at 60 °C for 35 h. Results show that the aluminum alloy achieves flower‐like structure with both a great deal ...

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Unusual Synthetic Pathway for an {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy

20-May-2016 | Amy L. Speelman; Bo Zhang; Alexey Silakov; Kelsey M. Skodje; E. Ercan Alp; Jiyong Zhao; Michael Y. Hu; Eunsuk Kim; C ..., Inorganic Chemistry, 2016

Dinitrosyl iron complexes (DNICs) are among the most abundant NO-derived cellular species. Monomeric DNICs can exist in the {Fe(NO)2}9 or {Fe(NO)2}10 oxidation state (in the Enemark–Feltham notation). However, experimental studies of analogous DNICs in both oxidation states are rare, which ...

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Electrostatic Effect on the Solution Structure and Dynamics of PEDOT:PSS

20-May-2016 | Michael A. Leaf; Murugappan Muthukumar, Macromolecules, 2016

Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonic acid) (PEDOT:PSS) is a material consisting of two oppositely charged polymers and is available as aqueous dispersions. Various annealing and doping methods dramatically enhance PEDOT:PSS conductivity, rendering it competitive with inorganic ...

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Synthesis and Photochromic Studies of Dithienylethene-Containing Cyclometalated Alkynylplatinum(II) 1,3-Bis(N-alkylbenzimidazol-2′-yl)benzene Complexes

20-May-2016 | Michael Ho-Yeung Chan; Hok-Lai Wong; Vivian Wing-Wah Yam, Inorganic Chemistry, 2016

Several photochromic cyclometalated alkynylplatinum(II) complexes with tridentate 1,3-bis(N-alkylbenzimidazol-2′-yl)benzene (bzimb) ligands have been synthesized by the reaction of the corresponding chloroplatinum(II) bzimb precursor complexes with the photochromic ligand TMS-C≡C-Th-DTE in the ...

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[Special Issue Perspective] Transport solutions for cleaner air

20-May-2016 | Frank J. Kelly; Tong Zhu, Science , 2016

In cities across the globe, road transport remains an important source of air pollutants that are linked with acute and chronic health effects. Decreasing vehicle emissions—while maintaining or increasing commuter journeys—remains a major challenge for city administrators. In London, ...

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Amine Gradient Stationary Phases on In-House Built Monolithic Columns for Liquid Chromatography

20-May-2016 | Veeren C. Dewoolkar; Lena N. Jeong; Daniel W. Cook; Kayesh M. Ashraf; Sarah C. Rutan; Maryanne M. Collinson, Analytical Chemistry, 2016

Stationary phase gradients on monolithic silica columns have been successfully and reproducibly prepared and characterized with comparisons made to uniformly modified stationary phases. Stationary phase gradients hold great potential for use in liquid chromatography (LC), both in terms of ...

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Sensors, Vol. 16, Pages 734: An All-Fiber-Optic Combined System of Noncontact Photoacoustic Tomography and Optical Coherence Tomography

20-May-2016 | Eom, Jonghyun ; Shin, Jun Geun; Park, Soongho ; Rim, Sunghwan ; Lee, Byeong Ha, Sensors, 2016

We propose an all-fiber-based dual-modal imaging system that combines noncontact photoacoustic tomography (PAT) and optical coherence tomography (OCT). The PAT remotely measures photoacoustic (PA) signals with a 1550-nm laser on the surface of a sample by utilizing a fiber interferometer as an ...

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Materials, Vol. 9, Pages 399: Titanium Carbide Nanofibers-Reinforced Aluminum Compacts, a New Strategy to Enhance Mechanical Properties

20-May-2016 | Khalil, Khalil Abdelrazek; Sherif, El-Sayed M.; Nabawy, A. M.; Abdo, Hany S.; Marzouk, Wagih W.; Alharbi, Hamad F., Materials, 2016

TiC nanofibers reinforced Al matrix composites were produced by High Frequency Induction Heat Sintering (HFIHS).The titanium carbide nanofibers with an average diameter of 90 nm are first prepared by electrospinning technique and high temperature calcination process. A composite solution ...

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