The DOI matches its Crossref record; 17 of the 17 references it cites were found in a registry or an index.
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
Abstract
We show that the relative entropy, Srel≡∑pT ln(pT/pM), provides a fundamental and unifying framework for multiscale analysis and for inverse molecular-thermodynamic problems involving optimization of a model system (M) to reproduce the properties of a target one (T). We demonstrate that the relative entropy serves as a generating function for principles in variational mean-field theory and uniqueness and gives intuitive results for simple case scenarios in model development. Moreover, we suggest that the relative entropy provides a rigorous framework for multiscale simulations and offers new numerical techniques for linking models at different scales. Finally, we show that Srel carries physical significance by using it to quantify the deviations of a three-site model of water from simple liquids, finding that the relative entropy, a thermodynamic concept, even predicts water’s kinetic anomalies.
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Cites
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A Multiscale Coarse-Graining Method for Biomolecular Systems
Izvekov, S., & Voth, G. A. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp044629q · Cited by 1,197
Interatomic Potentials from First-Principles Calculations – The Force-Matching MethodPreprint
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Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Perspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Challenges in Multiscale Modeling of Polymer Dynamics
Li, Y., Abberton, B., Kröger, M., & Liu, W. (2013) · Polymers · doi:10.3390/polym5020751 · Cited by 222
“The structure-based methods include the iterative Boltzmann inversion (IBI) method [82,83], the Kirkwood-Buff IBI method [164], the inverse Monte Carlo (IMC) method [165], the relative entropy method [166] and the generalized Yvon–Born–Green theory [167].”
MethodAdvances in coarse-grained modeling of macromolecular complexes
Pak, A. J., & Voth, G. A. (2018) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2018.11.005 · Cited by 145
Metadata
- Authors
- Shell, M. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-10-10
- Volume
- 129
- Issue
- 14
- Pages
- 144108-144108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2060174126
- Cited by
- 656
- References
- 17
- FWCI
- 6.09
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
