scholarly journals Probing the Interaction between Prostacyclin Synthase and Prostaglandin H2Analogues or Inhibitors via a Combination of Resonance Raman Spectroscopy and Molecular Dynamics Simulation Approaches

2011 ◽  
Vol 133 (46) ◽  
pp. 18870-18879 ◽  
Author(s):  
Wei-Chih Chao ◽  
Jyh-Feng Lu ◽  
Jinn-Shyan Wang ◽  
Hsiao-Ching Yang ◽  
Hsiao-Hui Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Molecular Dynamics Simulation ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Dynamics Simulation ◽  
Prostacyclin Synthase

scholarly journals Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 442
Author(s):  
Sara Gómez ◽  
Natalia Rojas-Valencia ◽  
Tommaso Giovannini ◽  
Albeiro Restrepo ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Raman Spectroscopy ◽  
Natural Bond Orbital ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Nbo Analysis ◽  
Raman Signal ◽  
Incident Wavelength ◽  
Selective Enhancement

We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take into account the dynamical aspects of the solvation phenomenon. Our findings, which are discussed in light of a natural bond orbital (NBO) analysis, reveal that a selective enhancement of the Raman signal due to the normal mode associated with the C–C stretching in the ring, νC=C, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples.

FROZEN IODINE MOLECULES IN NANO-PORES OF ZEOLITE SINGLE CRYSTALS

2013 ◽  
Vol 27 (18) ◽  
pp. 1330014 ◽  
Author(s):  
DINGDI WANG ◽  
WENHAO GUO ◽  
SHENGWANG DU ◽  
Z. K. TANG
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Optical Properties ◽  
Molecular Dynamics Simulation ◽  
Single Crystals ◽  
Iodine Atom ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Channel Switching ◽  
Density Of Water

We review the recent study of novel optical properties of iodine molecules trapped inside the nano-channels of single zeolite crystals. It has been verified by Raman spectroscopy and molecular dynamics simulation that there are two favorite orientations of iodine molecules inside the AlPO 4-11 (AEL) and AlPO 4-5 (AFI) crystal channels: "lying" along the channel direction or "standing" inside the channel. Switching between the "lying" and "standing" configurations of iodine molecules inside the AEL crystals can be controlled by varying the density of water molecules inside the crystal channels. For extremely low iodine-loaded samples, the frozen "standing" iodine molecules in AEL crystals were observed whose Raman linewidth is independent of temperature. We also show that the radius of iodine atom can be determined from the fading nature and the broadening characteristics of overtones in Raman spectra of confined iodine molecules.

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