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The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes

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Solvation Effects on Molecules and Biomolecules

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 6))

Abstract

The combination of molecular mechanics and quantum mechanics (QM/MM) is gaining increasing application in solvation problems. One possibility that has been explored is to use the MM and QM sequentially. This has the advantage that statistically converged results can be ensured. In addition, convergence with the size (number of explicit solvent molecules) can also be easily explored. The disadvantage is that uncoupling the QM and the MM imposes special consideration for including the solute polarization. These aspects are considered here, where a detailed analysis is made of the statistical correlation and the statistical inefficiency. An iterative procedure to include the solute polarization is discussed and examples are presented. Examples are also given to illustrate the different aspects, especially the size and statistical convergence. Finally, the possibility and implementation of using just one average configuration to obtain, from a single QM calculation, the same average of the statistically converged value is discussed

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Acknowledgment

This work has been partially supported by the Brazilian agencies FAPESP, CNPq, RENAMI and CAPES.

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Authors and Affiliations

  1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP, Brazi

    Kaline Coutinho, Herbert C. Georg & Sylvio Canuto

  2. Instituto de Física, Universidade Federal da Bahia, 40210-340 Salvador, BA, Brazil

    Roberto Rivelino

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  1. Kaline Coutinho
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  2. Roberto Rivelino
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  3. Herbert C. Georg
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  4. Sylvio Canuto
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Correspondence to Kaline Coutinho .

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  1. Instituto de Física, Universidade de São Paulo, São Paulo, 05315-970, Brazil

    Sylvio Canuto

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Coutinho, K., Rivelino, R., Georg, H.C., Canuto, S. (2008). The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes. In: Canuto, S. (eds) Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8270-2_7

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