An experimental and theoretical dissection of potassium cation/glycine interactionsElectronic supplementary information (ESI) available: Fig. S1 shows a complete set of figures for collision-induced dissociation of six potassiated complexes with Xe. Table S1 lists vibrational frequencies and average vibrational energies at 298 K of the neutral molecules and potassiated complexes determined from vibrational analysis at the MP2(full)/6-31G(d) level. Table S2 lists rotational constants for the potassiated complexes and products for all seven K+(L) systems calculated at the same level of theory. Tables S3, S4, and S5 contain Cartesian coordinates for the neutral ligands and potassiated complexes calculated at the MP2(full)/6-31G(d), MP2(full)/6-31+G(d,p), and B3LYP/aug-cc-pVDZ levels. See http://www.rsc.org/suppdata/cp/b3/b315642g/

2004 ◽  
Vol 6 (10) ◽  
pp. 2588 ◽  
Author(s):  
R. M. Moision ◽  
P. B. Armentrout
Keyword(s):  
Vibrational Analysis ◽  
Supplementary Information ◽  
Potassium Cation ◽  
Collision Induced Dissociation ◽  
Rotational Constants ◽  
Cartesian Coordinates ◽  
Complete Set ◽  
Vibrational Energies ◽  
Neutral Ligands ◽  
L Systems

scholarly journals Inferring cellular heterogeneity of associations from single cell genomics

2020 ◽  
Vol 36 (11) ◽  
pp. 3466-3473
Author(s):  
Maya Levy ◽  
Amit Frishberg ◽  
Irit Gat-Viks
Keyword(s):  
Simulated Data ◽  
R Package ◽  
Biological Data ◽  
Cellular Heterogeneity ◽  
Supplementary Information ◽  
Dynamic Changes ◽  
Entire Cell ◽  
Complete Set ◽  
Cellular Phenotypes ◽  
Cell Variation

Abstract Motivation Cell-to-cell variation has uncovered associations between cellular phenotypes. However, it remains challenging to address the cellular diversity of such associations. Results Here, we do not rely on the conventional assumption that the same association holds throughout the entire cell population. Instead, we assume that associations may exist in a certain subset of the cells. We developed CEllular Niche Association (CENA) to reliably predict pairwise associations together with the cell subsets in which the associations are detected. CENA does not rely on predefined subsets but only requires that the cells of each predicted subset would share a certain characteristic state. CENA may therefore reveal dynamic modulation of dependencies along cellular trajectories of temporally evolving states. Using simulated data, we show the advantage of CENA over existing methods and its scalability to a large number of cells. Application of CENA to real biological data demonstrates dynamic changes in associations that would be otherwise masked. Availability and implementation CENA is available as an R package at Github: https://github.com/mayalevy/CENA and is accompanied by a complete set of documentations and instructions. Contact [email protected] Supplementary information Supplementary data are available at Bioinformatics online.

Submillimeter Wave Spectrum of HS34SH

1989 ◽  
Vol 44 (8) ◽  
pp. 718-722 ◽  
Author(s):  
P. Mittler ◽  
G. Winnewisser ◽  
K. M. T. Yamada
Keyword(s):  
Wave Spectrum ◽  
Submillimeter Wave ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Complete Set ◽  
First Time

Abstract The rotational spectrum of 34S-substituted disulfane, HS34SH, has been measured between 60 and 420 GHz, yielding for the first time the rotational constants A = 146694.949 MHz, B = 6779.018 MHz and C = 6776.339 MHz, together with a complete set of J4 and J6 distortion constants.

Rotational and Vibrational Analysis of the First Singlet Transition (1B2 ← 1A1) of Isobenzofuran

1975 ◽  
Vol 53 (19) ◽  
pp. 1814-1824 ◽  
Author(s):  
M. J. Robey ◽  
I. G. Ross
Keyword(s):  
Absorption Spectrum ◽  
Excited State ◽  
Vibrational Analysis ◽  
Vibrational Structure ◽  
Rotational Structure ◽  
Type B ◽  
State Structure ◽  
Detailed Structure ◽  
Rotational Constants ◽  
Singlet Transition

The absorption spectrum of isobenzofuran vapor has been photographed at resolving powers in excess of 300 000. The vibrational structure is straightforward, involving totally symmetric vibrations only. The rotational structure of a band at 0 + 858 cm−1 has been analyzed as a type B band, leading to the assignment of the transition as 1B2 ← 1A1. The detailed structure of the band is described. The changes in the rotational constants are ΔA + 0.000124, ΔB −0.000122, and ΔC −0.00052 cm−1. A calculated excited state structure compatible with these results is proposed.

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