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BuRNN : buffer region neural network approach for polarizable-embedding neural network/molecular mechanics simulations
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Lier, Bettina, Poliak, Peter, Marquetand, Philipp, Westermayr, Julia and Oostenbrink, Chris (2022) BuRNN : buffer region neural network approach for polarizable-embedding neural network/molecular mechanics simulations. The Journal of Physical Chemistry Letters, 13 (17). pp. 3812-3818. doi:10.1021/acs.jpclett.2c00654 ISSN 1948-7185.
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WRAP-BuRNN-buffer-region-neural-network-approach-for-polarizable-embedding-neural-network-molecular-mechanics-simulations-Westermayr-22.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (1720Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.jpclett.2c00654
Abstract
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different levels of theory, which can cause artifacts at the interface. Furthermore, they are still limited by high computational costs of quantum chemical calculations. In this work, we develop the buffer region neural network (BuRNN), an alternative approach to existing QM/MM schemes, which introduces a buffer region that experiences full electronic polarization by the inner QM region to minimize artifacts. The interactions between the QM and the buffer region are described by deep neural networks (NNs), which leads to the high computational efficiency of this hybrid NN/MM scheme while retaining quantum chemical accuracy. We demonstrate the BuRNN approach by performing NN/MM simulations of the hexa-aqua iron complex.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Library of Congress Subject Headings (LCSH): | Chemistry, Physical and theoretical -- Computer simulation, Molecular dynamics -- Computer simulation, Quantum theory, Chemistry -- Problems, exercises, etc., Chemistry -- Computer simulation | ||||||||||
Journal or Publication Title: | The Journal of Physical Chemistry Letters | ||||||||||
Publisher: | American Chemical Society | ||||||||||
ISSN: | 1948-7185 | ||||||||||
Official Date: | 5 May 2022 | ||||||||||
Dates: |
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Volume: | 13 | ||||||||||
Number: | 17 | ||||||||||
Page Range: | pp. 3812-3818 | ||||||||||
DOI: | 10.1021/acs.jpclett.2c00654 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Date of first compliant deposit: | 30 May 2022 | ||||||||||
Date of first compliant Open Access: | 31 May 2022 | ||||||||||
RIOXX Funder/Project Grant: |
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