Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA-Reference-Cited by-同舟云学术

Influence of Coupling and Embedding Schemes on QM Size Convergence in QM/MM Approaches for the Example of a Proton Transfer in DNA

Published:2017-02-14 Issue:3 Volume:13 Page:1102-1107
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roßbach Sven¹²,Ochsenfeld Christian¹²^ORCID

Affiliation:

1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU Munich), Butenandtstr. 7, D-81377 Munich, Germany

2. Center for Integrated Protein Science Munich (CIPSM) at the Department of Chemistry, University of Munich (LMU Munich), Butenandtstr, 5-13, D-81377 Munich, Germany

Funder

Deutsche Forschungsgemeinschaft

Volkswagen Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00727

Reference65 articles.

1. QM/MM Methods for Biomolecular Systems

2. Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

3. A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems

4. Quantum-Chemical and Combined Quantum-Chemical/Molecular-Mechanical Studies on the Stabilization of a Twin Arginine Pair in Adenovirus Ad11

5. Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase

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