New QM/MM implementation of the DFTB3 method in the gromacs package-Reference-Cited by-同舟云学术

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New QM/MM implementation of the DFTB3 method in the gromacs package

Published:2015-08-04 Issue:26 Volume:36 Page:1978-1989
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Kubař Tomáš¹,Welke Kai²,Groenhof Gerrit³

Affiliation:

1. Institute of Physical Chemistry and Center for Functional Nanostructures, Karlsruhe Institute of Technology; Karlsruhe 76131 Germany

2. Department of Chemistry; Nagoya University; Nagoya 464-8602 Japan

3. Nanoscience Center and Department of Chemistry, University of Jyväskylä; Jyväskylä 40014 Finland

Funder

Suomen Akatemia

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24029/fullpdf

Reference89 articles.

1. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

2. At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

3. QM/MM Methods for Biomolecular Systems

4. Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

5. Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

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