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386 Newest Publications in proceedings of the national academy of sciences current issue

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Designer substrate library for quantitative, predictive modeling of reaction performance [Chemistry]

14-10-2014 | Elizabeth N. Bess; Amanda J. Bischoff; Matthew S. Sigman, Proceedings of the National Academy of Sciences current issue, 2014

Assessment of reaction substrate scope is often a qualitative endeavor that provides general indications of substrate sensitivity to a measured reaction outcome. Unfortunately, this field standard typically falls short of enabling the quantitative prediction of new substrates’ performance. The ...

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Effects of geometry and chemistry on hydrophobic solvation [Biophysics and Computational Biology]

14-10-2014 | Robert C. Harris; B. Montgomery Pettitt, Proceedings of the National Academy of Sciences current issue, 2014

Inserting an uncharged van der Waals (vdw) cavity into water disrupts the distribution of water and creates attractive dispersion interactions between the solvent and solute. This free-energy change is the hydrophobic solvation energy (ΔGvdw). Frequently, it is assumed to be linear in the ...

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Molecular matchmaking between the popular weight-loss herb Hoodia gordonii and GPR119, a potential drug target for metabolic disorder [Chemistry]

07-10-2014 | Shuyong Zhang; Yuyong Ma; Jing Li; Junjun Ma; Biao Yu; Xin Xie, Proceedings of the National Academy of Sciences current issue, 2014

African cactiform Hoodia gordonii (Asclepiadaceae) has been used for thousands of years by Xhomani Bushmen as an anorexant during hunting trips and has been proposed as a new agent for the management of body weight. However, its in vivo targets and molecular mechanisms remain elusive. GPR119, a G ...

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Efficient biomass pretreatment using ionic liquids derived from lignin and hemicellulose [Applied Physical Sciences]

02-09-2014 | Aaron M. Socha; Ramakrishnan Parthasarathi; Jian Shi; Sivakumar Pattathil; Dorian Whyte; Maxime Bergeron; Anthe Geor ..., Proceedings of the National Academy of Sciences current issue, 2014

Ionic liquids (ILs), solvents composed entirely of paired ions, have been used in a variety of process chemistry and renewable energy applications. Imidazolium-based ILs effectively dissolve biomass and represent a remarkable platform for biomass pretreatment. Although efficient, imidazolium ...

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Characterizing the proton loading site in cytochrome c oxidase [Biophysics and Computational Biology]

26-08-2014 | Jianxun Lu; M. R. Gunner, Proceedings of the National Academy of Sciences current issue, 2014

Cytochrome c oxidase (CcO) uses the energy released by reduction of O2 to H2O to drive eight charges from the high pH to low pH side of the membrane, increasing the electrochemical gradient. Four electrons and protons are used for chemistry, while four more protons are pumped. Proton pumping ...

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Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates [Chemistry]

12-08-2014 | Murielle F. Delley; Francisco Núñez-Zarur; Matthew P. Conley; Aleix Comas-Vives; Georges Siddiqi; Sébastien Norsic; ..., Proceedings of the National Academy of Sciences current issue, 2014

Mononuclear Cr(III) surface sites were synthesized from grafting [Cr(OSi(OtBu)3)3(tetrahydrofurano)2] on silica partially dehydroxylated at 700 °C, followed by a thermal treatment under vacuum, and characterized by infrared, ultraviolet-visible, electron paramagnetic resonance (EPR), and X-ray ...

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Deprotonation of coordinated ethylene may start Phillips catalysis [Chemistry]

12-08-2014 | Klaus H. Theopold, Proceedings of the National Academy of Sciences current issue, 2014

The metal-catalyzed polymerization of simple olefins, such as ethylene and propylene, has been one of the transformational discoveries in chemistry of the 20th century. It is difficult to imagine today’s civilization without ubiquitous plastics, such as polyethylene and related polymers. Although ...

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Synthesis of bioactive protein hydrogels by genetically encoded SpyTag-SpyCatcher chemistry [Biochemistry]

05-08-2014 | Fei Sun; Wen-Bin Zhang; Alborz Mahdavi; Frances H. Arnold; David A. Tirrell, Proceedings of the National Academy of Sciences current issue, 2014

Protein-based hydrogels have emerged as promising alternatives to synthetic hydrogels for biomedical applications, owing to the precise control of structure and function enabled by protein engineering. Nevertheless, strategies for assembling 3D molecular networks that carry the biological ...

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Metal-free transfer hydrogenation of olefins via dehydrocoupling catalysis [Chemistry]

29-07-2014 | Manuel Pérez; Christopher B. Caputo; Roman Dobrovetsky; Douglas W. Stephan, Proceedings of the National Academy of Sciences current issue, 2014

A major advance in main-group chemistry in recent years has been the emergence of the reactivity of main-group species that mimics that of transition metal complexes. In this report, the Lewis acidic phosphonium salt [(C6F5)3PF][B(C6F5)4] 1 is shown to catalyze the dehydrocoupling of silanes with ...

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In situ studies of a platform for metastable inorganic crystal growth and materials discovery [Chemistry]

29-07-2014 | Daniel P. Shoemaker; Yung-Jin Hu; Duck Young Chung; Gregory J. Halder; Peter J. Chupas; L. Soderholm; J. F. Mitchell ..., Proceedings of the National Academy of Sciences current issue, 2014

Rapid shifts in the energy, technological, and environmental demands of materials science call for focused and efficient expansion of the library of functional inorganic compounds. To achieve the requisite efficiency, we need a materials discovery and optimization paradigm that can rapidly reveal ...

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