Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

Vibrational circular dichroism spectra of (S)-1-indanol in DMSO and CCl4 are described by cluster-in-the-bulk static calculations and first principles molecular dynamics.

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Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2333-x ◽

2018 ◽

Vol 137 (10) ◽

Cited By ~ 2

Author(s):

Vivek Kumar Yadav

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Hydrogen Bond ◽

First Principles ◽

Spectral Diffusion ◽

Hydrogen Bond Dynamics ◽

First Principles Molecular Dynamics

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Conformational Analysis of Ac-NPGQ-NH2 and Ac-VPaH-NH2 by Vibrational Circular Dichroism Spectroscopy Combined with Molecular Dynamics and Quantum Chemical Calculations

Protein and Peptide Letters ◽

10.2174/092986607780363907 ◽

2007 ◽

Vol 14 (4) ◽

pp. 353-359 ◽

Cited By ~ 4

Author(s):

Attila Borics ◽

Richard Murphy ◽

Sandor Lovas

Keyword(s):

Molecular Dynamics ◽

Circular Dichroism ◽

Conformational Analysis ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Circular Dichroism Spectroscopy ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Vibrational Circular Dichroism of Proline-Containing Oligopeptides

Applied Spectroscopy ◽

10.1366/0003702963905817 ◽

1996 ◽

Vol 50 (5) ◽

pp. 644-648 ◽

Cited By ~ 12

Author(s):

Mitsuhiro Miyazawa ◽

Katsuhiko Inouye ◽

Tadao Hayakawa ◽

Yoshimasa Kyogoku ◽

Hiromu Sugeta

Keyword(s):

Hydrogen Bond ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Type Ii ◽

Dilute Solutions ◽

Infrared Absorption Spectra ◽

High Concentrations ◽

Intramolecular Hydrogen ◽

Circular Dichroïsm ◽

Hydrogen Bonded

Vibrational circular dichroism (VCD) and infrared absorption spectra in the amide A region of blocked oligopeptides containing proline have been obtained in apolar organic solvents in order to clarify the characteristic VCD for the intramolecularly hydrogen-bonded NH stretching involved in the turn structures of peptide chains as well as the intermolecularly hydrogen-bonded NH stretching in associated molecules. The γ-turn with the intramolecularly hydrogen-bonded C7 conformation exhibits a characteristic positive VCD band at about 3330 cm−1 in dilute solutions of Piv-Pro-NHMe and Ac-Pro-NHMe. The intramolecularly hydrogen-bonded NH stretching in the type II β-turn with C10 conformation gives rise to a positive VCD band at 3345 cm−1 for Piv-Pro-Gly-NHMe. The Gly NH group of Piv-Pro-Gly-OMe and Ac-Pro-Gly-OMe in dilute solutions assumes C7C5 conformation stabilized by a bifurcated three-center intramolecular hydrogen bond and exhibits a positive VCD band near 3300 cm−1 at a lower frequency than the intermolecularly hydrogen-bonded band. All the peptides studied give a characteristic negative—positive bisignate couplet from the high wavenumber side for the intermolecularly hydrogen-bonded NH stretching band at high concentrations.

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