scholarly journals Differential Control of Heme Reactivity in Alpha and Beta Subunits of Hemoglobin: A Combined Raman Spectroscopic and Computational Study

2014 ◽  
Vol 136 (29) ◽  
pp. 10325-10339 ◽  
Author(s):  
Eric M. Jones ◽  
Emanuele Monza ◽  
Gurusamy Balakrishnan ◽  
George C. Blouin ◽  
Piotr J. Mak ◽  
...  
Keyword(s):  
Computational Study ◽  
Beta Subunits ◽  
Raman Spectroscopic ◽  
Hemoglobin A ◽  
Heme Reactivity ◽  
Differential Control

Shining Light on Growth-Dependent Surface Chemistry of Organic Crystals: A Polarized Raman Spectroscopic and Computational Study of Aspirin

2019 ◽  
Vol 19 (2) ◽  
pp. 1288-1298 ◽  
Author(s):  
Anuradha R. Pallipurath ◽  
Jonathan M. Skelton ◽  
Andrea Erxleben ◽  
Patrick McArdle
Keyword(s):  
Surface Chemistry ◽  
Computational Study ◽  
Organic Crystals ◽  
Raman Spectroscopic ◽  
Polarized Raman

Evolution of Raman Spectra in Ion Irradiated MoS2 Atomic Layers: Computational and Experimental Studies

2020 ◽  
Vol 20 (12) ◽  
pp. 7522-7529
Author(s):  
Tanmay Mahanta ◽  
Jyoti Shakya ◽  
Tanuja Mohanty
Keyword(s):  
Raman Spectra ◽  
Phonon Dispersion ◽  
Ion Irradiation ◽  
Computational Study ◽  
Experimental Studies ◽  
Heavy Ion ◽  
Peak Position ◽  
Acoustic Mode ◽  
Raman Spectroscopic ◽  
External Strain

Herein we report the existence of biaxial strain in swift heavy ion irradiated Molybdenum disulfide (Mos2) as confirmed from Raman spectroscopic measurement and computational study. Defect induced external strain modifies the electronic structure and phonon frequency of the material. In this work, chemically exfoliated Mos2 nanosheets have been exposed to 70 MeV Ni+7 ion irradiation from varying fluence. The Raman spectra reveal that the defect induced LA(M) peak (longitudinal acoustic mode of Phonon at M point) evolves linearly with ion fluence, besides that several other new peaks appear and become visible in Raman spectra thus relaxing Raman fundamental selection rule. Theoretically, simulated Phonon dispersion also supports the fact that tensile strain results in the red shifting of the Raman peak position. The increment of the defect induced LA(M) peak intensity with increasing ion fluence could be a measure of defect quantitatively. This study will be beneficial in the application of external strain to engineer properties of Mos2 as well as understanding the degree of strain inside it quantitatively.

scholarly journals Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study

FEBS Letters ◽  
2013 ◽  
Vol 587 (15) ◽  
pp. 2393-2398 ◽  
Author(s):  
Ariel Alcides Petruk ◽  
Alessandro Vergara ◽  
Dario Estrin ◽  
Antonello Merlino
Keyword(s):  
Molecular Basis ◽  
Computational Study ◽  
Human Hemoglobin ◽  
Trans Influence ◽  
Hemoglobin A ◽  
T State

Conformational aspects of dibenzo-tetroxecin: A structural, Raman spectroscopic and computational study

2017 ◽  
Vol 1145 ◽  
pp. 321-328 ◽  
Author(s):  
Keith C. Gordon ◽  
C. John McAdam ◽  
Stephen C. Moratti ◽  
Georgina E. Shillito ◽  
Jim Simpson
Keyword(s):  
Computational Study ◽  
Raman Spectroscopic

Raman spectroscopic imaging for investigations of de novo lipogenesis in hepatocellular carcinoma

2014 ◽  
Vol 52 (08) ◽  
Author(s):  
T Tolstik ◽  
C Marquardt ◽  
C Matthäus ◽  
C Beleites ◽  
C Krafft ◽  
...  
Keyword(s):  
Hepatocellular Carcinoma ◽  
De Novo ◽  
Spectroscopic Imaging ◽  
De Novo Lipogenesis ◽  
Raman Spectroscopic
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