Related Experiment Video
Updated: Jan 21, 2026

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
Published on: April 26, 2024
Vibrational spectroscopy combined with molecular dynamics simulations as a tool for studying behavior of reactive
Danijela Bakarić1, Dejana Carić2, Katarina Vazdar1
1Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička 54, HR-10000 Zagreb, Croatia.
Abstract:
Vibrational Fourier-transform infrared (FTIR) spectroscopy aided with molecular dynamics (MD) simulations is used for studying the interaction of several reactive aldehydes (RAs), nonanal (NA), 2-nonenal (NE), 4-hydroxy-2-nonenal (HNE) and 4-oxo-2-nonenal (ONE), with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayer. The results obtained by the combination of these two techniques, supported also by electron paramagnetic resonance (EPR) spectroscopy, show that NA has the strongest stabilization in the bilayer, followed by less stabilized NE, HNE and ONE. We also revealed that HNE readily makes hydrogen bonds to carbonyl groups of POPC (but not to phosphate groups), in contrast to other RAs which are hydrogen bond acceptors and do not make hydrogen bonds with lipids. A combination of FTIR spectroscopy and MD simulations is sensitive to small chemical changes in the structures of RAs, thus making it a valuable tool for studying the weak interactions between compounds inserted to phospholipid bilayers.
More Related Videos
07:11Dissipative Microgravimetry to Study the Binding Dynamics of the Phospholipid Binding Protein Annexin A2 to Solid-supported Lipid Bilayers Using a Quartz Resonator
Published on: November 1, 2018
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
NMR Spectroscopy and Mass Spectrometry of Aldehydes and Ketones
Molecular Spectroscopy: Absorption and Emission
UV–Vis Spectroscopy: Molecular Electronic Transitions