Next Article in Journal
Sodium Copper Chlorophyllin Catalyzed Chemoselective Oxidation of Benzylic Alcohols and Diarylmethanes in Water
Next Article in Special Issue
Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
Previous Article in Journal
Preparation and Evaluation of Oseltamivir Molecularly Imprinted Polymer Silica Gel as Liquid Chromatography Stationary Phase
Previous Article in Special Issue
Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study
Article Menu
Issue 8 (August) cover image

Export Article

Open AccessArticle
Molecules 2018, 23(8), 1882; https://doi.org/10.3390/molecules23081882

Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method

1
Quantum Computing Center, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Kawasaki 223-8522, Japan
2
Graduate School of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Kawasaki 223-8522, Japan
3
Japan Science and Technology Agency, PRESTO 4-1-8, Honcho, Kawaguchi, Saitama 332-0012, Japan
Received: 4 July 2018 / Revised: 25 July 2018 / Accepted: 25 July 2018 / Published: 27 July 2018
Full-Text   |   PDF [2501 KB, uploaded 27 July 2018]   |  

Abstract

For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options to treat gigantic systems. However, they cannot be directly applied because of temporal and spatial discontinuity problems. To overcome these problems, in a previous study, we proposed a corrective QM/MM method, size-consistent multipartitioning (SCMP) QM/MM and successfully demonstrated that, using SCMP, it is possible to perform stable molecular dynamics simulations by effectively taking into account solvent quantum chemical effects. The SCMP method is characterized by two original features: size-consistency of a QM region among all QM/MM partitioning and partitioning update. However, in our previous study, the performance was not fully elicited compared to the theoretical upper bound and the optimal partitioning update protocol and parameters were not fully verified. To elicit the potential performance, in the present study, we simplified the theoretical framework and modified the partitioning protocol. View Full-Text
Keywords: quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation quantum mechanics/molecular mechanics; molecular dynamics; adaptive QM/MM; condensed matter; solvation
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Watanabe, H.C. Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method. Molecules 2018, 23, 1882.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top