ArticleThe journal of physical chemistry. B2007
Multiscale coarse-graining and structural correlations: connections to liquid-state theory.
Article in The journal of physical chemistry. B, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 papers.
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Who cites it
46 citing papers in PubMed.
- NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment.Journal of chemical theory and computation · 2026Article
- Artificially intelligent modeling of macromolecular assemblies.Frontiers in molecular biosciences · 2026Review
- Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks.Journal of chemical theory and computation · 2024Article
- Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids.Journal of chemical theory and computation · 2024Article
- Changing Your Martini Can Still Give You a Hangover.Journal of chemical theory and computation · 2024Article
- Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models.The journal of physical chemistry. B · 2023Article
- OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining.The journal of physical chemistry. B · 2023Article
- Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles.Journal of chemical theory and computation · 2023Article
- Bottom-up Coarse-Graining: Principles and Perspectives.Journal of chemical theory and computation · 2022Review
- Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction.ACS omega · 2022Article
- Martini 3: a general purpose force field for coarse-grained molecular dynamics.Nature methods · 2021Article
- A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model.The Journal of chemical physics · 2021Article
- Bottom-Up Coarse-Grained Modeling of DNA.Frontiers in molecular biosciences · 2021Review
- Temperature and Phase Transferable Bottom-up Coarse-Grained Models.Journal of chemical theory and computation · 2020Article
- Coupling Coarse-Grained to Fine-Grained Models via Hamiltonian Replica Exchange.Journal of chemical theory and computation · 2020Article
- Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability.The journal of physical chemistry letters · 2019Article
- Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites.Journal of chemical theory and computation · 2019Article
- Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code.Polymers · 2018Article
- Article
- Reactive molecular dynamics models fromChemical physics letters · 2017Article
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4 authors.
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Abstract
A statistical mechanical framework elucidates the significance of structural correlations between coarse-grained (CG) sites in the multiscale coarse-graining (MS-CG) method (Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469; J. Chem. Phys. 2005, 123, 134105). If no approximations are made, then the MS-CG method yields a many-body multidimensional potential of mean force describing the interactions between CG sites. However, numerical applications of the MS-CG method typically employ a set of pair potentials to describe nonbonded interactions. The analogy between coarse-graining and the inverse problem of liquid-state theory clarifies the general significance of three-particle correlations for the development of such CG pair potentials. It is demonstrated that the MS-CG methodology incorporates critical three-body correlation effects and that, for isotropic homogeneous systems evolving under a central pair potential, the MS-CG equations are a discretized representation of the well-known Yvon-Born-Green equation. Numerical calculations validate the theory and illustrate the role of these structural correlations in the MS-CG method.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.