DOI: 10.1063/1.2360580. Modeling real dynamics in the coarse-grained representation of condensed phase systems

Modeling real dynamics in the coarse-grained representation of condensed phase systems

10.1063/1.2360580

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

This work presents a systematic multiscale methodology to provide a more faithful representation of real dynamics in coarse-grained molecular simulation models. The theoretical formalism is based on the recently developed multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B. 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] and relies on the generalized Langevin equation approach and its simpler Langevin equation limit. The friction coefficients are determined in multiscale fashion from the underlying all-atom molecular dynamics simulations using force-velocity and velocity-velocity correlation functions for the coarse-grained sites. The diffusion properties in the resulting CG Brownian dynamics simulations are shown to be quite accurate. The time dependence of the velocity autocorrelation function is also well-reproduced relative to the all-atom model if sufficient resolution of the CG sites is implemented.

Bibliography

Izvekov, S., & Voth, G. A. (2006). Modeling real dynamics in the coarse-grained representation of condensed phase systems. The Journal of Chemical Physics, 125(15).

Authors 2

Sergei Izvekov (first)
Gregory A. Voth (additional)

References 10 Referenced 187

{'year': '2006', 'key': '2023080209425583900_c1'} (2006)
{'key': '2023080209425583900_c2', 'first-page': '135', 'volume-title': 'Lectures in Theoretical Physics', 'author': 'Brittin', 'year': '1961'} / Lectures in Theoretical Physics by Brittin (1961)
10.1143/PTP.33.423 / Prog. Theor. Phys. (1965)
10.1143/PTP.34.399 / Prog. Theor. Phys. (1965)
{'key': '2023080209425583900_c5', 'first-page': '63', 'volume': '17', 'year': '1970', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1970)
10.1007/BF01008729 / J. Stat. Phys. (1973)
10.1021/jp044629q / J. Phys. Chem. B (2005)
10.1063/1.2038787 / J. Chem. Phys. (2005)
10.1063/1.1739396 / J. Chem. Phys. (2004)
{'volume-title': 'Understanding Molecular Simulation: From Algorithms to Applications', 'year': '1996', 'key': '2023080209425583900_c10'} / Understanding Molecular Simulation: From Algorithms to Applications (1996)

Dates

Type	When
Created	18 years, 10 months ago (Oct. 18, 2006, 11:15 a.m.)
Deposited	2 years ago (Aug. 2, 2023, 5:43 a.m.)
Indexed	4 weeks, 2 days ago (July 30, 2025, 6:47 a.m.)
Issued	18 years, 10 months ago (Oct. 16, 2006)
Published	18 years, 10 months ago (Oct. 16, 2006)
Published Online	18 years, 10 months ago (Oct. 16, 2006)
Published Print	18 years, 10 months ago (Oct. 21, 2006)

Funders 0

None

BibTeX

@article{Izvekov_2006, title={Modeling real dynamics in the coarse-grained representation of condensed phase systems}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2360580}, DOI={10.1063/1.2360580}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Izvekov, Sergei and Voth, Gregory A.}, year={2006}, month=oct }

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