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분자 분광학 및 동력학 연구단
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A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes

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Title
A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes
Author(s)
Rosalind J. Xu; Bartosz Blasiak; Minhaeng Cho; Joshua P. Layfield; Casey H. Londergan
Publication Date
2018-05
Journal
Journal of Physical Chemistry Letters, v.9, no.10, pp.2560 - 2567
Publisher
AMER CHEMICAL SOC
Abstract
A quantitative connection between molecular dynamics simulations and vibrational spectroscopy of probe-labeled systems would enable direct translation of experimental data into structural and dynamical information. To constitute this connection, all-atom molecular dynamics (MD) simulations were performed for two SCN probe sites (solvent-exposed and buried) in a calmodulin-target peptide complex. Two frequency calculation approaches with substantial nonelectrostatic components, a quantum mechanics/molecular mechanics (QM/MM)-based technique and a solvatochromic fragment potential (SolEFP) approach, were used to simulate the infrared probe line shapes. While QM/MM results disagreed with experiment, SolEFP results matched experimental frequencies and line shapes and revealed the physical and dynamic bases for the observed spectroscopic behavior. The main determinant of the CN probe frequency is the exchange repulsion between the probe and its local structural neighbors, and there is a clear dynamic explanation for the relatively broad probe line shape observed at the “buried” probe site. This methodology should be widely applicable to vibrational probes in many environments. © XXXX American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/5571
ISSN
1948-7185
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > Journal Papers (저널논문)
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