K(+)/Na(+) selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations.

Microscopic molecular dynamics free energy perturbation calculations of the K +/Na + selectivity in the KcsA potassium channel, based on its experimental t...

VB Luzhkov，J Åqvist - 《Biochim Biophys Acta》

Identification of the ice-binding face of antifreeze protein from Tenebrio molitor

The beetle Tenebrio molitor produces several isoforms of a highly disulfide-bonded 尾-helical antifreeze protein with one surface comprised of an array of ...

CB Marshall，ME Daley，LA Graham，... - 《Febs Letters》

Hydrogen-deuterium exchange at non-labile sites: a new reaction facet with broad implications for structural and dynamic determinations.

Hydrogen鈥揹euterium exchange at non-labile sites is reported. The conjugate bases of isophthalic acid ( m-C 6H 4(CO 2H) 2), 2-oxoglutaric acid (HO 2CCOCH ...

DR Reed，SR Kass - 《Journal of the American Society for Mass Spectrometry》

Intramolecular condensation reactions in protonated dipeptides: carbon monoxide, water, and ammonia losses in competition.

The elimination of carbon monoxide and water from a series of protonated dipeptides, [XxxYyy + H] +, is investigated by tandem mass spectrometry experiment...

F Pingitore，MJ Polce，W Ping，... - 《Journal of the American Society for Mass Spectrometry》

Experimental and theoretical studies on reduction mechanism of vinyl ethylene carbonate on graphite anode for lithium ion batteries

Vinyl ethylene carbonate (VEC) has been investigated as an electrolyte additive for use in lithium ion batteries. Even in small additive amounts (5 vol%) V...

Y Hu，W Kong，L Hong，... - 《Electrochemistry Communications》

Effect of surface and interlayer structure on the fluorescence of rhodamine B-montmorillonite: modeling and experiment

The surface and interlayer structure of rhodamine B (RhB)–montmorillonite for various guest concentrations has been studied using a combination of X-ray p...

P ?Apková，P Maly，M Posp???Il，... - 《Journal of Colloid & Interface Science》

Gas-phase reactions of divalent Ni complex ions with acetonitrile: Chelate ring size, inductive, and steric effects

Ni(II) complexes of a series of pentadentate polyamine ligands have been reacted with CH 3CN in the gas phase using a modified quadrupole ion trap mass spe...

MY Combariza，RW Vachet - 《Journal of the American Society for Mass Spectrometry》

Modeling deoxyribose radicals by neutralization-reionization mass spectrometry. Part 2. Preparation, dissociations, and energetics of 3-hydroxyoxolan-3-yl ...

The title radical ( 1 ) is generated in the gas-phase by collisional neutralization of carbonyl-protonated oxolan-3-one. A 1.5% fraction of 1 does not dis...

S Vivekananda，M Sadílek，X Chen，... - 《Journal of the American Society for Mass Spectrometry》

Carbocationic rearrangement of pivaloyl cation and protonated pivalaldehyde in superacid medium: a novel solution equivalent of the McLafferty rearrangement - ScienceDirect

Both pivaloyl cation in the presence of hydride donors and protonated pivalaldehyde in superacid media (both aprotic and protic) rearrange to protonated methyl isopropyl ketone involving gitionic dicationic intermediates. In our earlier ...

George A Olah a，Thomas Mathew a，Alain Goeppert a，... - 《Journal of the American Society for Mass Spectrometry》

Reactions of [NH3+*, H2O] with carbonyl compounds: a McLafferty rearrangement within a complex?

The reactions of the water solvated ammonia radical cation [NH 3 路+, H 2O] with a variety of aldehydes and ketones were investigated. The reactions observ...

GVD Rest，LB Jensen，SA Azeim，... - 《J Am Soc Mass Spectrom》