scholarly journals Correction: Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopy

2016 ◽  
Vol 18 (35) ◽  
pp. 24755-24756 ◽  
Author(s):  
Tao Wu ◽  
Jiří Kessler ◽  
Petr Bouř
Keyword(s):  
Amino Acids ◽  
Optical Activity ◽  
Chem Phys ◽  
Raman Optical Activity ◽  
Chiral Sensing ◽  
Phys Chem Chem Phys

Correction for ‘Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopy’ by Tao Wu et al., Phys. Chem. Chem. Phys., 2016, DOI: 10.1039/c6cp03968e.

On the limited precision of transfer of molecular optical activity tensors

2011 ◽  
Vol 76 (5) ◽  
pp. 567-583 ◽  
Author(s):  
Shigeki Yamamoto ◽  
Petr Bouř
Keyword(s):  
Optical Activity ◽  
Chem Phys ◽  
Water Dimer ◽  
Dipole Polarizability ◽  
Group Model ◽  
Raman Optical Activity ◽  
Limited Precision ◽  
The Individual ◽  
Model Water ◽  
Phys Chem Chem Phys

Transfer of molecular property tensors (force field, dipole derivatives, polarizabilities, etc.) from smaller fragments to bigger molecules is powerful tool to calculate molecular vibrational spectra. However, we found serious accuracy limits for valinomycin (Phys. Chem. Chem. Phys. 2010, 12, 11021), where the transfer of the Raman optical activity tensors (ROA) had to be avoided. Therefore, in this study, the individual polarizable group model is analyzed for a model water dimer, and the corrections stemming from mutual group polarizations neglected in the transfer are estimated ab initio. The electric dipole polarizability was found more local and less sensitive to the interaction of distant molecular parts than the optical activity tensors (G′, A), which can partially explain the error observed during the transfer. In the second part of the study, tensor derivatives are transferred from smaller fragments to model valinomycin and insulin molecules, and the resultant tensor derivatives and ROA spectra compared to benchmark computations. The results confirmed that the error is caused by mutual polarization of molecular parts, more significant in insulin than in valinomycin, and could only partially be improved by increased size of the fragments.

scholarly journals Chiral sensing of amino acids and proteins chelating with EuIII complexes by Raman optical activity spectroscopy

2016 ◽  
Vol 18 (34) ◽  
pp. 23803-23811 ◽  
Author(s):  
Tao Wu ◽  
Jiří Kessler ◽  
Petr Bouř
Keyword(s):  
Amino Acids ◽  
Optical Activity ◽  
Protein Structures ◽  
Raman Optical Activity ◽  
Chiral Sensing ◽  
Chiroptical Spectroscopy

Chiroptical spectroscopy of lanthanides sensitively reflects their environment and finds various applications including probing protein structures.

Vibrational Raman optical activity of simple amino acids

1993 ◽  
Vol 24 (2) ◽  
pp. 91-96 ◽  
Author(s):  
A. R. Gargaro ◽  
L. D. Barron ◽  
L. Hecht
Keyword(s):  
Amino Acids ◽  
Optical Activity ◽  
Raman Optical Activity

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

Outer-sphere interaction of (S)-asparagine and (S)-glutamine with [Co(NH3)6]3+ ion and its possible role in ligand substitution

1987 ◽  
Vol 52 (10) ◽  
pp. 2457-2459
Author(s):  
František Jursík
Keyword(s):  
Amino Acids ◽  
Transition Region ◽  
Alkaline Medium ◽  
Optical Activity ◽  
Substitution Reaction ◽  
Outer Sphere ◽  
Ligand Substitution ◽  
Cotton Effect ◽  
Negative Cotton Effect

Optical activity of the achiral cation [Co(NH3)6]3+ is induced both by (S)-AsnONa and (S)-GlnONa, as shown by a negative Cotton effect in the 1A1g → 1T1g transition region. An outer-sphere interaction by three-point attachment of the amides can explain the fact that substitution reaction of [Co(NH3)6]3+ with the mentioned amides in an alkaline medium is unusually slow as compared with other amino acids.

Structural characterization of proteins and viruses using Raman optical activity

2004 ◽  
Vol 35 (1-2) ◽  
pp. 87-92 ◽  
Author(s):  
Ewan W Blanch ◽  
Iain H McColl ◽  
Lutz Hecht ◽  
Kurt Nielsen ◽  
Laurence D Barron
Keyword(s):  
Optical Activity ◽  
Structural Characterization ◽  
Raman Optical Activity

scholarly journals Correction: Space charge limited release of charged inverse micelles in non-polar liquids

2021 ◽  
Author(s):  
Manoj Prasad ◽  
Filip Strubbe ◽  
Filip Beunis ◽  
Kristiaan Neyts
Keyword(s):  
Space Charge ◽  
Chem Phys ◽  
Polar Liquids ◽  
Inverse Micelles ◽  
Phys Chem Chem Phys ◽  
Space Charge Limited

Correction for ‘Space charge limited release of charged inverse micelles in non-polar liquids’ by Manoj Prasad et al., Phys. Chem. Chem. Phys., 2016, 18, 19289–19298, DOI: 10.1039/C6CP03544B.

scholarly journals Correction: Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si

2021 ◽  
Author(s):  
Shyamal Mondal ◽  
Debasree Chowdhury ◽  
Pabitra Das ◽  
Biswarup Satpati ◽  
Debabrata Ghose ◽  
...  
Keyword(s):  
Chem Phys ◽  
Patterned Substrates ◽  
Ordered Arrays ◽  
Cu Nanoclusters ◽  
Phys Chem Chem Phys

Correction for ‘Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si’ by Shyamal Mondal et al., Phys. Chem. Chem. Phys., 2021, 23, 6009–6016 DOI: 10.1039/D0CP06089E.

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