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Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes

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Abstract

Currently, cancer is one of the most serious problems facing humanity, and one of the most widely used and versatile diagnostic techniques is magnetic resonance imaging (MRI), which may require an injection of contrast agents (CAs). CAs are paramagnetic compounds capable of increasing the relaxation rate of water protons, thereby obtaining clearer MRI examination images. In this work, the solvent and thermal effects on spectroscopic parameters of [Fe(H2O)6]2+, [Mn(H2O)6]2+, [Gd(H2O)8]3+, and γ-Fe2O3, coordinated to explicit water molecules, were studied in light of the classical and quantum methods. For the classical part of the simulation, a new method of selection of configurations from the molecular dynamics simulations, denominated optimal wavelet signal compression algorithm (OWSCA), is presented. Our findings indicate that OWSCA leads to a good agreement with the experimental available data and the thermal effects greatly influence our system. Thus, the molecular dynamics calculations are important for this type of system. Our results show the γ-Fe2O3 as a promising alternative to conventional contrast agents.

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Acknowledgements

The authors thank the Brazilian agencies FAPEMIG, FAPERJ, CAPES, and CNPq for the financial support of this research and the UFLA and UFF for infrastructure and encouragement of this work. This work was also supported by Excellence project FIM.

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Authors and Affiliations

  1. Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras, MG, 37200-000, Brazil

    Mateus A. Gonçalves, Elaine F. F. da Cunha & Teodorico C. Ramalho

  2. Department of Chemical and Petroleum Engineering (UFF), Rua Passo da Pátria, 156, Niterói, RJ, Brazil

    Lizandro S. Santos, Diego M. Prata & Fernando C. Peixoto

  3. Faculty of Informatics and Management, Center for Basic and Applied Research, University of Hradec Kralove, Hradec Kralove, Czech Republic

    Teodorico C. Ramalho

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  1. Mateus A. Gonçalves
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  2. Lizandro S. Santos
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  4. Fernando C. Peixoto
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  5. Elaine F. F. da Cunha
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Correspondence to Teodorico C. Ramalho.

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Gonçalves, M.A., Santos, L.S., Prata, D.M. et al. Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes. Theor Chem Acc 136, 15 (2017). https://doi.org/10.1007/s00214-016-2037-z

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