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Title: Role of Translational Entropy in Spatially Inhomogeneous, Coarse-Grained Models

Abstract

Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.

Authors:
 [1];  [2];  [2];  [1]
  1. Univ. of Gottingen, Gottingen (Germany)
  2. Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
German Science Foundation (DFG); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1459896
Alternate Identifier(s):
OSTI ID: 1424523
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Langenberg, Marcel, Jackson, Nicholas E., de Pablo, Juan J., and Muller, Marcus. Role of Translational Entropy in Spatially Inhomogeneous, Coarse-Grained Models. United States: N. p., 2018. Web. doi:10.1063/1.5018178.
Langenberg, Marcel, Jackson, Nicholas E., de Pablo, Juan J., & Muller, Marcus. Role of Translational Entropy in Spatially Inhomogeneous, Coarse-Grained Models. United States. doi:10.1063/1.5018178.
Langenberg, Marcel, Jackson, Nicholas E., de Pablo, Juan J., and Muller, Marcus. Wed . "Role of Translational Entropy in Spatially Inhomogeneous, Coarse-Grained Models". United States. doi:10.1063/1.5018178. https://www.osti.gov/servlets/purl/1459896.
@article{osti_1459896,
title = {Role of Translational Entropy in Spatially Inhomogeneous, Coarse-Grained Models},
author = {Langenberg, Marcel and Jackson, Nicholas E. and de Pablo, Juan J. and Muller, Marcus},
abstractNote = {Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.},
doi = {10.1063/1.5018178},
journal = {Journal of Chemical Physics},
number = 9,
volume = 148,
place = {United States},
year = {2018},
month = {3}
}

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