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Can a coarse-grained water model capture the key physical features of the hydrophobic effect?

https://doi.org/10.1063/5.0176716
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Deriving effective mesoscale potentials from atomistic simulations
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Volumetric properties and virial coefficients of (water+methane)
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The calculation of the potential of mean force using computer simulations
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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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VMD: Visual molecular dynamics
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The hydrophobic effect
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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Machine learned coarse-grained protein force-fields: Are we there yet?
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Statistical thermodynamics of aqueous solutions. I. Water structure, solutions with non-polar solutes, and hydrophobic interactions
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Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
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Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover
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Bottom-up Coarse-Graining: Principles and Perspectives
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Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles
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Enthalpic and Entropic Contributions to Hydrophobicity
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Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems
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Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding
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Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites
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Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape
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Stability and Metastability of Liquid Water in a Machine-Learned Coarse-Grained Model with Short-Range Interactions
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Kinetics and Mechanisms of Pressure-Induced Ice Amorphization and Polyamorphic Transitions in a Machine-Learned Coarse-Grained Water Model
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OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining
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Hydrophobic Ambivalence: Teetering on the Edge of Randomness
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Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
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How Can Hydrophobic Association Be Enthalpy Driven?
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A Critical Assessment of Two-Body and Three-Body Interactions in Water
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The Theory of Ultra-Coarse-Graining. 1. General Principles
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Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining
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Solubility of water in compressed nitrogen, argon, and methane
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On the Mechanism of Hydrophobic Association of Nanoscopic Solutes
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jp0006274openalex-snapshot
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
inferredcites →https://doi.org/10.1021/jp013289vopenalex-snapshot
The Hydrophobic Effect and the Influence of Solute−Solvent Attractions
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Do Molecules as Small as Neopentane Induce a Hydrophobic Response Similar to That of Large Hydrophobic Surfaces?
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A Multiscale Coarse-Graining Method for Biomolecular Systems
inferredcites →https://doi.org/10.1021/jp056909ropenalex-snapshot
Enthalpy−Entropy Contributions to the Potential of Mean Force of Nanoscopic Hydrophobic Solutes
inferredcites →https://doi.org/10.1021/jp068549topenalex-snapshot
Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory
inferredcites →https://doi.org/10.1021/jp070594topenalex-snapshot
Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
inferredcites →https://doi.org/10.1021/jp071097fopenalex-snapshot
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
inferredcites →https://doi.org/10.1021/jp107881jopenalex-snapshot
Hydrophobic Molecules Slow Down the Hydrogen-Bond Dynamics of Water
inferredcites →https://doi.org/10.1021/jp111346sopenalex-snapshot
Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells. Comparison of Simulation and Experiment
inferredcites →https://doi.org/10.1021/jp802135copenalex-snapshot
Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study
inferredcites →https://doi.org/10.1021/jp805227copenalex-snapshot
Water Modeled As an Intermediate Element between Carbon and Silicon
inferredcites →https://doi.org/10.1021/jp982873+openalex-snapshot
Hydrophobic Effects on a Molecular Scale
inferredcites →https://doi.org/10.1021/jp984327mopenalex-snapshot
Hydrophobicity at Small and Large Length Scales
inferredcites →https://doi.org/10.1021/jp994261aopenalex-snapshot
Solvent Reorganization Energy and Entropy in Hydrophobic Hydration
inferredcites →https://doi.org/10.1021/jz5027129openalex-snapshot
Contacts Between Alcohols in Water Are Random Rather than Hydrophobic
inferredcites →https://doi.org/10.1038/nature04162openalex-snapshot
Interfaces and the driving force of hydrophobic assembly
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Machine learning coarse grained models for water
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Promoting transparency and reproducibility in enhanced molecular simulations
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Martini 3: a general purpose force field for coarse-grained molecular dynamics
inferredcites →https://doi.org/10.1039/a805733hopenalex-snapshot
On the size dependence of hydrophobic hydration
inferredcites →https://doi.org/10.1039/c0cp02981eopenalex-snapshot
Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
inferredcites →https://doi.org/10.1039/fd9960300125openalex-snapshot
Hydrophobic interactions: conformational equilibria and the association of non-polar molecules in water
inferredcites →https://doi.org/10.1063/1.1676403openalex-snapshot
Liquid Water: Molecular Correlation Functions from X-Ray Diffraction
inferredcites →https://doi.org/10.1063/1.1737294openalex-snapshot
Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: A detailed structural and energetical analysis based on molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.2038787openalex-snapshot
Multiscale coarse graining of liquid-state systems
inferredcites →https://doi.org/10.1063/1.2136877openalex-snapshot
Flexible simple point-charge water model with improved liquid-state properties
inferredcites →https://doi.org/10.1063/1.2938857openalex-snapshot
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
inferredcites →https://doi.org/10.1063/1.2938860openalex-snapshot
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
inferredcites →https://doi.org/10.1063/1.2992060openalex-snapshot
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
inferredcites →https://doi.org/10.1063/1.3173812openalex-snapshot
The multiscale coarse-graining method. III. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation
inferredcites →https://doi.org/10.1063/1.3394863openalex-snapshot
The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials
inferredcites →https://doi.org/10.1063/1.3557038openalex-snapshot
Coarse-graining errors and numerical optimization using a relative entropy framework
inferredcites →https://doi.org/10.1063/1.3599049openalex-snapshot
The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials
inferredcites →https://doi.org/10.1063/1.3694834openalex-snapshot
The effect of pressure on the hydration structure around hydrophobic solute: A molecular dynamics simulation study
inferredcites →https://doi.org/10.1063/1.4705417openalex-snapshot
The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields
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How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm
inferredcites →https://doi.org/10.1063/1.4811667openalex-snapshot
Fitting coarse-grained distribution functions through an iterative force-matching method
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Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water
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Perspective: Coarse-grained models for biomolecular systems
inferredcites →https://doi.org/10.1063/1.4959168openalex-snapshot
On the representability problem and the physical meaning of coarse-grained models
inferredcites →https://doi.org/10.1063/1.5067274openalex-snapshot
Coarse-graining involving virtual sites: Centers of symmetry coarse-graining
inferredcites →https://doi.org/10.1063/1.5097559openalex-snapshot
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining
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A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model
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A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature
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Multi-body effects in a coarse-grained protein force field
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A neural network potential with self-trained atomic fingerprints: A test with the mW water potential
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Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth
inferredcites →https://doi.org/10.1063/5.0176716openalex-snapshot
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?
inferredcites →https://doi.org/10.1080/01932699408943561openalex-snapshot
UNDERSTANDING THE HYDROPHOBIC EFFECT
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Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach
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Density Depletion and Enhanced Fluctuations in Water near Hydrophobic Solutes: Identifying the Underlying Physics
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Colloquium: Scaled particle theory and the length scales of hydrophobicity
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Coarse-Graining Methods for Computational Biology
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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
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Protein Unfolding and Aggregation near a Hydrophobic Interface

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4676361openalex-extracted
Introducing a Hydrogen-Simplified Force-Matched Coarse Grained Force Field to Explore Larger Spatiotemporal Domains in Molecular Dynamics Models of Bitumen
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Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids
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Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment
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NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment
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Structure of Water in the First Hydration Shell of the Highly Hydrophobic Anthracene
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Coarse-Grained Molecular Dynamics Simulations of the Aggregation Mechanism of Hydrophobic Nanoparticles and Cationic Surfactants in Aqueous Phase
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Coarse-graining in quantum mechanics: Distinguishable and indistinguishable particles
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Critical surface phase behavior governs hydrophobic attraction between extended solutes
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Revisiting what we lose by coarse-graining: Modeling cooperative hydrophobic phenomena with short-ranged, pair-additive forces
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Origin of the inverse temperature dependence of hydrophobic attraction
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