Gas phase conformations of a series of poly(methyl methacrylate) (PMMA) oligomers cationized by sodium ions were investigated experimentally and theoretically. Ion chromatography and molecular mechanics methods were used to measure the cross sections of Na(PMMA)3 to Na(PMMA)11 (i.e. from the 3-mer to the 11-mer). Collision induced dissociation (CID) of Na(PMMA)10 is also reported. The dominant ...

The molecular box [CpCo(CN)3]4[Cp*Ru]4 (Co4Ru4) reacts readily with a variety of monocations to form M Co4Ru4 (M1⁄4Kþ, Csþ, Rbþ). Ion competition experiments, monitored by ESI-MS, show that the molecular box binds the smaller Kþ more rapidly than Csþ, but that thermodynamically Co4Ru4 prefers the larger ion. The rates of ion-insertion for K þ and Csþ into Co4Ru4 were found to qualitatively foll...

The chloride-ion concentration dependence of the molecular dimension in the acid-denatured state of equine -lactoglobulin (ELG) was investigated by smallangle X-ray scattering. In the presence of chloride ion, ELG has a globular and compact conformation (the A state). The molecular dimension of ELG increases little with decreasing chloride-ion concentration. A remarkable dependence was observed...

We present a new methodology, which combines molecular dynamics and stochastic dynamics, for modeling the permeation of ions across biological ion channels. Using molecular dynamics, a free energy profile is determined for the ion(s) in the channel, and the distribution of random and frictional forces is measured over discrete segments of the ion channel. The parameters thus determined are used...

The molecular transport of condensed gas species across the surfaces of the icy satellites of Jupiter and Saturn is examined with the view of describing, in part, certain gross visual features associated with these bodies. Molecular redistribution induced by thermal sublimation and magnetospheric plasma-ion impact on satellites with negligible atmospheres is calculated by assuming that the mole...

The molecular composition of phosphatidylcholines (PCs) in total lipid extracts was characterized by a combination of multiple precursor ion scanning on a hybrid quadrupole time-of-flight mass spectrometer and MS3 fragmentation on an ion trap mass spectrometer. Precursor ion spectra for 50 acyl anion fragments of fatty acids (fatty acid scanning) acquired in parallel increased the specificity a...

In this review, we mainly summarized the structure distortion, molecular engineering, electron–phonon coupling effect, external temperature and pressure, metal ion doping that influence self-trapped exciton emission of low-dimensional halides (LDMHs).

The study of the maximum charge state versus the molecular weight of single-stranded polynucleotides analyzed by electrospray reveals that single strands adopt a compact conformation in positive ion mode, whereas linear structures are predominant in negative ion mode.

ChEBI [3], EMBL-EBI’s database of Chemical Entities of Biological Interest, is a freely available, manually annotated database of small molecular entities (molecules not encoded by the genome, Figure 1). These could include any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion [4], complex, conformer [5], or anything else that is a separately distingu...