Sean Edington

Sean Edington
Yale University | YU · Department of Chemistry

Ph.D.

About

12
Publications
928
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221
Citations
Additional affiliations
September 2007 - May 2009
University of Virginia
Position
  • Student

Publications

Publications (12)
Chapter
Infrared (IR) spectroscopy is a well-established technique for probing the structure, behavior, and surroundings of molecules in their native environments. Its characteristics—most specifically high structural sensitivity, ready applicability to aqueous samples, and broad availability—make it a valuable enzymological technique, particularly for the...
Article
Full-text available
Significance Water’s vibrational spectrum is dynamic: The OH oscillator frequency changes spontaneously within a diffuse envelope on an ultrafast timescale. Here, we explore the mechanics that drive this “spectral diffusion” at the molecular level by following the time-dependent frequency of single OH oscillators, each embedded in a cage of 20 deut...
Article
Full-text available
We describe an instrumental configuration for the structural characterization of fragment ions generated by collisional dissociation of peptide ions in the typical MS2 scheme widely used for peptide sequencing. Structures are determined by comparing the vibrational band patterns displayed by cryogenically cooled ions with calculated spectra for can...
Article
Full-text available
Despite decades of research on ion-sensing proteins, gaps persist in the understanding of ion binding affinity and selectivity even in well-studied proteins such as calmodulin. Site-directed mutagenesis is a powerful and popular tool for addressing outstanding questions about biological ion binding and is employed to selectively deactivate binding...
Article
Ion binding by carboxylate groups is common in biomolecules such as metalloproteins, but dynamical aspects of ion binding are not fully understood. We present ultrafast spectroscopic measurements of vibrational relaxation in the ion-coordinating carboxylate groups of EDTA -- which we use as a model of carboxylate-mediated ion binding -- as EDTA bin...
Article
The Ca2+-sensing protein calmodulin (CaM) is a popular model of biological ion binding since it is both experimentally tractable and essential to survival in all eukaryotic cells. CaM modulates hundreds of target proteins and is sensitive to complex patterns of Ca2+exposure, indicating that it functions as a sophisticated dynamic transducer rather...
Article
We present an approach for parameterizing spectroscopic maps of carbonyl groups against experimental IR absorption spectra. The model correlates electric fields sampled from molecular dynamics simulation with vibrational frequencies and lineshapes in different solvents. We perform an exhaustive search of parameter combinations and optimize the para...
Article
We describe a study of the stabilization behavior of P3HT/PCBM organic solar cells under air and UV irradiation using a 20 nm thin TiOx protection layer made by partial hydrolysis of a Ti-alkoxide and spin coating in air. Data on the degradation of solar cell performance under air and under UV exposure are presented indicating that significant impr...
Article
Doping of opened single-walled carbon nanotubes (SWNTs) with metallic Li has been carried out under ultrahigh vacuum. Li atoms enter into the interior sites of the SWNTs by surface migration with an activation energy of 0.3 ± 0.04 eV. Density functional theory calculations indicate that the Li atoms ionize inside the SWNTs to produce Li+ ions. The...

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