Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics-Reference-Cited by-同舟云学术

Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics

Published:2017 Issue:20 Volume:19 Page:12868-12875
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yadav Vivek K.¹²³⁴⁵^ORCID,Klein Michael L.¹²³⁴⁵

Affiliation:

1. ICMS

2. Department of Chemistry

3. Temple University

4. Philadelphia

5. USA

Abstract

Two-dimensional infrared (2D IR) spectroscopy of amide 1 vibrational bands provides a valuable probe of proteins as well as molecules such as N-methylacetamide (NMA), which present peptide-like H-bonding possibilities to a solvent.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00690J

Reference67 articles.

1. Resonance Raman spectroscopy of N-methylacetamide: overtones and combinations of the carbon-nitrogen stretch (amide II') and effect of solvation on the carbon-oxygen double-bond stretch (amide I) intensity

2. Empirical Maps For The Calculation of Amide I Vibrational Spectra of Proteins From Classical Molecular Dynamics Simulations

3. A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol

4. Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional

5. Frequency dependence of the reorientational motion of OD bonds of deuterated methanol in liquid phase: A first principles molecular dynamics study

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