The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants
Abstract
A new systematic approach to build coarse-grained (CG) molecular models for surfactants/water systems is proposed. A step-by-step approach using several molecular systems for the parameterization makes the CG model versatile and transferable. The intramolecular bond potentials are determined to reproduce the bond and angle distributions obtained from all-atom (AA) molecular dynamics (MD) simulations. A careful choice of the potential function for nonbonded interactions is essential for better structural properties. Density and surface/interfacial tension data are used for parameter fitting, because these thermodynamic properties are of key importance in characterizing the self-organized surfactant structure. Solvation (hydration) and transfer free energies, which play an essential role in determining the partition of solute molecules, are also taken into account in the model.
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Cited by
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
Using collective variables to drive molecular dynamics simulations
Fiorin, G., Klein, M. L., & Hénin, J. (2013) · Molecular Physics · doi:10.1080/00268976.2013.813594 · Cited by 1,053
Self-citationPerspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
Lipids on the move: Simulations of membrane pores, domains, stalks and curves
Marrink, S. J., de Vries, A. H., & Tieleman, D. P. (2009) · Biochimica et Biophysica Acta (BBA) - Biomembranes · doi:10.1016/j.bbamem.2008.10.006 · Cited by 440
Amphiphile nanoarchitectonics: from basic physical chemistry to advanced applications
Ramanathan, M., Shrestha, L. K., Mori, T., Ji, Q., Hill, J. P., & Ariga, K. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp50620g · Cited by 353
Metadata
- Authors
- Shinoda, W., DeVane, R., & Klein, M. L.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 2007-01
- Volume
- 33
- Issue
- 1-2
- Pages
- 27-36
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W1964694986
- Cited by
- 477
- References
- 34
- FWCI
- 8.40
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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