Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/180689
Title: Molecular dynamics simulations reliably identify vibrational modes in far-IR spectra of phospholipids
Authors: Chng, Choon-Peng
Dowd, Annette
Mechler, Adam
Hsia, K. Jimmy
Keywords: Chemistry
Issue Date: 2024
Source: Chng, C., Dowd, A., Mechler, A. & Hsia, K. J. (2024). Molecular dynamics simulations reliably identify vibrational modes in far-IR spectra of phospholipids. Physical Chemistry Chemical Physics, 26(27), 18715-18726. https://dx.doi.org/10.1039/d4cp00521j
Project: MOE-MOET32022-0002 
Journal: Physical Chemistry Chemical Physics 
Abstract: The properties of self-assembled phospholipid membranes are of essential importance in biochemistry and physical chemistry, providing a platform for many cellular life functions. Far-infrared (far-IR) vibrational spectroscopy, on the other hand, is a highly information-rich method to characterize intermolecular interactions and collective behaviour of lipids that can help explain, e.g., chain packing, thermodynamic phase behaviour, and sequestration. However, reliable interpretation of the far-IR spectra is still lacking. Here we present a molecular dynamics (MD) based approach to simulate vibrational modes of individual lipids and in an ensemble. The results are a good match to synchrotron far-IR measurements and enable identification of the molecular motions corresponding to each vibrational mode, thus allowing the correct interpretation of membrane spectra with high accuracy and resolving the longstanding ambiguities in the literature in this regard. Our results demonstrate the feasibility of using MD simulations for interpreting far-IR spectra broadly, opening new avenues for practical use of this powerful method.
URI: https://hdl.handle.net/10356/180689
ISSN: 1463-9076
DOI: 10.1039/d4cp00521j
Schools: School of Chemistry, Chemical Engineering and Biotechnology 
School of Mechanical and Aerospace Engineering 
Rights: © 2024 The Author(s). This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:CCEB Journal Articles

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