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“Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB)

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Multi-scale Quantum Models for Biocatalysis

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 7))

Abstract

Abstract Recent QM/MM developments based on the SCC-DFTB method as the QM level are discussed and illustrated using several biological applications. An important theme in these developments concerns the treatment of long-range electrostatics in a “multi-scale” fashion in which the system is partitioned into QM, MM and continuum electrostatic regions. The value of carefully benchmarking the computational model using microscopic pKa calculations and the importance of conducting sufficient conformational sampling are emphasized with applications to long-range proton transfer problems

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Authors and Affiliations

  1. Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, 1101 University Ave, Madison, WI 53706, USA

    Qiang Cui

  2. Department of Physical and Theoretical Chemistry TU Braunschweig, Hans-Sommer-Straβe 10, D-38106 Braunschweig, Germany

    Marcus Elstner

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  1. Qiang Cui
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  2. Marcus Elstner
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Correspondence to Qiang Cui .

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Editors and Affiliations

  1. Dept. Chemistry, University of Minnesota, Minneapolis, MN, USA

    Darrin M. York  & Tai-Sung Lee  & 

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Cui, Q., Elstner, M. (2009). “Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB). In: York, D.M., Lee, TS. (eds) Multi-scale Quantum Models for Biocatalysis. Challenges and Advances in Computational Chemistry and Physics, vol 7. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9956-4_7

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