Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

Sergiy Markutsya; Austin Haley; Mark S. Gordon

doi:10.1021/acsomega.2c03857

Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

Sergiy Markutsya
, Austin Haley
, Mark S. Gordon

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based coarse-graining method were used for accurate dynamics prediction. The iterative Boltzmann inversion (IBI) method was added for accurate structure representation. The approach is applied to bulk water, and the results show close reproduction of the CG structure when compared with the reference atomistic data. The combination of MS-CG and IBI methods facilitates the development of CG force fields at different temperatures based on a single MS-CG coarse-graining procedure. The dynamic properties of the CG water model closely match those obtained from the reference atomistic system. The general application of this approach to any existing coarse-graining methods is discussed.

Original language	English
Pages (from-to)	25898-25904
Number of pages	7
Journal	ACS Omega
Volume	7
Issue number	29
DOIs	https://doi.org/10.1021/acsomega.2c03857
State	Published - Jul 26 2022

Bibliographical note

Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.

Funding

This research was supported by the U.S. Department of Energy Office of Science Visiting Faculty Program (VFP) under its contract with Iowa State University, Contract No. DE-AC02-07CH11358 and by NASA Kentucky under NASA Award No. NNX15AR69H. The authors gratefully acknowledge Professor G. A. Voth for providing the multiscale coarse-graining (MS-CG) software. Also, the authors acknowledge UK undergraduate students A. Doom and J. Pole for their support in conducting experiments and data analysis.

Funders	Funder number
U.S. Department of Energy Office of Science Visiting Faculty Program
VFP	DE-AC02-07CH11358
National Aeronautics and Space Administration	NNX15AR69H
National Aeronautics and Space Administration
Kentucky Space Grant Consortium

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

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abstract = "Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based coarse-graining method were used for accurate dynamics prediction. The iterative Boltzmann inversion (IBI) method was added for accurate structure representation. The approach is applied to bulk water, and the results show close reproduction of the CG structure when compared with the reference atomistic data. The combination of MS-CG and IBI methods facilitates the development of CG force fields at different temperatures based on a single MS-CG coarse-graining procedure. The dynamic properties of the CG water model closely match those obtained from the reference atomistic system. The general application of this approach to any existing coarse-graining methods is discussed.",

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Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

Abstract

Bibliographical note

Funding

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