Probing the range of applicability of structure‐ and energy‐adjusted <scp>QM</scp> / <scp>MM</scp> link bonds <scp>II</scp> : Optimized link bond parameters for density functional tight binding approaches-Reference-Cited by-同舟云学术

Probing the range of applicability of structure‐ and energy‐adjusted QM / MM link bonds II : Optimized link bond parameters for density functional tight binding approaches

Published:2022-03-03 Issue:11 Volume:43 Page:746-756
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Gallmetzer Hans Georg¹,Hofer Thomas S.¹^ORCID

Affiliation:

1. Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry Center for Chemistry and Biomedicine, University of Innsbruck Innsbruck Austria

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26830

Reference83 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

4. A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region

5. Molecular Dynamics Simulations of Biological Reactions

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