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

  • Qiang CuiEmail author
  • Marcus Elstner
Part of the Challenges and Advances in Computational Chemistry and Physics book series (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

Keywords

Keywords Self-consistent-charge density-functional-tight-binding Generalized solvent boundary potential Microscopic pKa calculations Free energy perturbation Long-range proton transfers 

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Copyright information

© Springer Science+Business Media B.V. 2009

Authors and Affiliations

  1. 1.Department of Chemistry and Theoretical Chemistry InstituteUniversity of WisconsinMadisonUSA
  2. 2.Department of Physical and Theoretical Chemistry TU BraunschweigD-38106 BraunschweigGermany

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