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The Infrared and Raman Spectra of Acetaminophen–Cholesterol Complex: DFT Study

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Nanophotonics, Nanooptics, Nanobiotechnology, and Their Applications (NANO 2018)

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 222))

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Abstract

The infrared and Raman spectra of the binary system composed of acetaminophen and cholesterol molecules were calculated on a basis of the density functional theory (DFT). A few different configurations of cholesterol in the vicinity of acetaminophen were optimized by classical molecular dynamics methods and then used as starting configurations for further DFT optimization. The binding energy, hydrogen bond formation, and shapes of HOMO and LUMO molecular orbitals are presented. The correlation between spectra in isolated and interacting states is described. These studies are related to the search for future molecular level therapies, which may hinder the development of atherosclerosis in its embryonic phase.

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Acknowledgments

We would like to thank the PL Grid supercomputers network for sharing computational resources (grant name molecai2018).

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Authors and Affiliations

  1. Department of Transport and Computer Science, WSB University, Dąbrowa Górnicza, Poland

    A. Dawid

  2. Katowice Institute of Information Technologies, Katowice, Poland

    Z. Gburski

  3. Institute of Physics, University of Silesia in Katowice, Chorzów, Poland

    Z. Gburski

Authors
  1. A. Dawid
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Corresponding author

Correspondence to A. Dawid .

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Editors and Affiliations

  1. National Academy of Sciences of Ukraine, Institute of Physics, Kyiv, Ukraine

    Olena Fesenko

  2. National Academy of Sciences of Ukraine, Institute of Physics, Kyiv, Ukraine

    Leonid Yatsenko

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Dawid, A., Gburski, Z. (2019). The Infrared and Raman Spectra of Acetaminophen–Cholesterol Complex: DFT Study. In: Fesenko, O., Yatsenko, L. (eds) Nanophotonics, Nanooptics, Nanobiotechnology, and Their Applications. NANO 2018. Springer Proceedings in Physics, vol 222. Springer, Cham. https://doi.org/10.1007/978-3-030-17755-3_18

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