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Accelerating QM/MM Calculations by Using the Mean Field Approximation

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Quantum Modeling of Complex Molecular Systems

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 21))

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Abstract

It is well known that solvents can modify the frequency and intensity of the solute spectral bands, the thermodynamics and kinetics of chemical reactions, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximation (MFA) is used for many of the most employed solvent effect theories as it permits to reduce the computational cost associated to the study of processes in solution. In this chapter we revise the performance of ASEP/MD, a quantum mechanics/molecular mechanics method developed in our laboratory that makes use of this approximation. It permits to combine state of the art calculations of the solute electron distribution with a detailed, microscopic, description of the solvent. As examples of application of the method we study solvent effects on the absorption spectra of some molecules involved in photoisomerization processes of biological systems.

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Author information

Authors and Affiliations

  1. Área de Química Física, University of Extremadura, Avda. Elvas s/n, Edif. José Mª Vigera Lobo 3ª planta, 06006, Badajoz, Spain

    M. Elena Martín, M. Luz Sánchez, Aurora Muñoz-Losa & Manuel A. Aguilar

  2. Department of Chemistry–Ångström, The Theoretical Chemistry Programme, Uppsala University, PO Box 518, 751 20, Uppsala, Sweden

    Ignacio Fdez. Galván

Authors
  1. M. Elena Martín
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  2. M. Luz Sánchez
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  3. Aurora Muñoz-Losa
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  4. Ignacio Fdez. Galván
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  5. Manuel A. Aguilar
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Corresponding author

Correspondence to Manuel A. Aguilar .

Editor information

Editors and Affiliations

  1. UMR 7565—SRSMC, Université de Lorraine, Nancy-Vandoeuvre, France

    Jean-Louis Rivail

  2. UMR 7565—SRSMC, Université de Lorraine, Nancy-Vandoeuvre, France

    Manuel Ruiz-Lopez

  3. UMR 7565—SRSMC, Université de Lorraine, Nancy-Vandoeuvre, France

    Xavier Assfeld

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Martín, M.E., Sánchez, M., Muñoz-Losa, A., Fdez. Galván, I., Aguilar, M.A. (2015). Accelerating QM/MM Calculations by Using the Mean Field Approximation. In: Rivail, JL., Ruiz-Lopez, M., Assfeld, X. (eds) Quantum Modeling of Complex Molecular Systems. Challenges and Advances in Computational Chemistry and Physics, vol 21. Springer, Cham. https://doi.org/10.1007/978-3-319-21626-3_5

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