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Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains

https://doi.org/10.1021/jp0523571
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
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Simulation of polymer melts. II. From coarse-grained models back to atomistic description
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Simulation of polymer melts. II. From coarse-grained models back to atomistic description
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Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back
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Deriving effective mesoscale potentials from atomistic simulations
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Static atomistic modelling of the structure and ring dynamics of bulk amorphous polystyrene
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Molecular dimensions and chain conformation in glassy syndiotactic polystyrene
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YASP: A molecular simulation package
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Measurements of persistence length and temperature dependence of the radius of gyration in bulk atactic polystyrene
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Configuration of low molecular weight polystyrene in deuterated cyclohexane
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Scaling concepts in polymer physics
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Computer Simulation of Liquids
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The Theory of Polymer Dynamics
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Molecular Dynamics of Benzene in Neat Liquid and a Solution Containing Polystyrene. 13C Nuclear Magnetic Relaxation and Molecular Dynamics Simulation Results
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Orientation of Phenyl Rings and Methylene Bisectors at the Free Surface of Atactic Polystyrene
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The Binary Mixing Behavior of Phospholipids in a Bilayer: A Molecular Dynamics Study
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Local Reorientation Dynamics of Semiflexible Polymers in the Melt
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Structure-property correlation of polymers, a Monte Carlo approach
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Conformations and order in atactic poly(vinyl chloride) melts from molecular dynamics simulations
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Chain Collapse by Atomistic Simulation
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Characterization of Local Order in Atactic Polystyrene Using Two-Dimensional Nuclear Magnetic Resonance and Atomistic Simulations
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Marker displacement measurements of polymer-polymer interdiffusion
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Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization To Fit Structural Properties
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Detailed molecular structure of a vinyl polymer glass
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Local Structure and Dynamics of trans-Polyisoprene Oligomers
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The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions
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Atomistic simulation of a glassy polymer surface
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When Does a Molecule Become a Polymer?
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Persistence Length and Finite Chain Length Effect on Characteristic Ratios
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Conformation of Polymer Chain in the Bulk
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Conformational Characteristics of Polystyrene
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Small-Angle X-Ray and Neutron Scattering by Polymethylene, Polyoxyethylene, and Polystyrene Chains
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Local Structure and Dynamics in Solvent-Swollen Polymers
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Estimation of Long-Range Interaction in Coarse-Grained Rotational Isomeric State Polyethylene Chains on a High Coordination Lattice
inferredcites →https://doi.org/10.1039/a809796hopenalex-snapshot
Local chain ordering in amorphous polymer melts: influence of chain stiffness
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New high-coordination lattice model for rotational isomeric state polymer chains
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Equation-of-state parameters for polystyrene
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Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties
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Preparation of bulk melt chain configurations of polycyclic polymers
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Equilibration of long chain polymer melts in computer simulations
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Molecular dynamics with coupling to an external bath
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On the construction of coarse-grained models for linear flexible polymer chains: Distribution functions for groups of consecutive monomers
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A molecular dynamics study of chain configurations in n-alkane-like liquids
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The preparation of polymer melt samples for computer simulation studies
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A computer simulation study of the chain configurations in poly(ethylene oxide)-homolog melts
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Accelerated equilibration of polymer melts by time-coarse-graining
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A large scale molecular dynamics study of chain configurations in the n=100 alkane melt
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The local energy approximation and the predictability of chain configurations in polymer melts
inferredcites →https://doi.org/10.1063/1.474784openalex-snapshot
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
inferredcites →https://doi.org/10.1063/1.476113openalex-snapshot
Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice: Application to polypropylene
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Calculation of the lifetime of positronium in polymers via molecular dynamics simulations
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A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses
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Computer simulation of dilute polymer solutions with the dissipative particle dynamics method
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Coarse-Graining of a Fluid and its Relation with Dissipative Particle Dynamics and Smoothed Particle Dynamic
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Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics

What points at this work

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Data-Driven Methods for Accelerating Polymer Design
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Coarse Graining of Short Polythylene Chains for Studying Polymer Crystallization
inferred← citeshttps://doi.org/10.1021/ct300582yopenalex-snapshot
Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers
inferred← citeshttps://doi.org/10.1021/ct401029kopenalex-snapshot
Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations
inferred← citeshttps://doi.org/10.1021/ct500048copenalex-snapshot
Rapid Sampling of Folding Equilibria of β-Peptides in Methanol Using a Supramolecular Solvent Model
inferred← citeshttps://doi.org/10.1021/ct500492hopenalex-snapshot
Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/ie901957ropenalex-snapshot
Systematic Coarse Graining of 4-Cyano-4′-pentylbiphenyl
inferred← citeshttps://doi.org/10.1021/jacsau.3c00756openalex-snapshot
Chemically Specific Systematic Coarse-Grained Polymer Model with Both Consistently Structural and Dynamical Properties
inferred← citeshttps://doi.org/10.1021/jp0643101openalex-snapshot
Detailed Structures and Mechanism of Polymer Solvation
inferred← citeshttps://doi.org/10.1021/jp066212lopenalex-snapshot
From Mesoscale Back to Atomistic Models: A Fast Reverse-Mapping Procedure for Vinyl Polymer Chains
inferred← citeshttps://doi.org/10.1021/jp070514lopenalex-snapshot
Molecular Dynamics Simulations of Dendritic Polyelectrolytes with Flexible Spacers in Salt Free Solution
inferred← citeshttps://doi.org/10.1021/jp201374hopenalex-snapshot
Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp210764hopenalex-snapshot
Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System
inferred← citeshttps://doi.org/10.1021/jp311533popenalex-snapshot
Mixing MARTINI: Electrostatic Coupling in Hybrid Atomistic–Coarse-Grained Biomolecular Simulations
inferred← citeshttps://doi.org/10.1021/jp400142hopenalex-snapshot
How Thick is the Interphase in an Ultrathin Polymer Film? Coarse-Grained Molecular Dynamics Simulations of Polyamide-6,6 on Graphene
inferred← citeshttps://doi.org/10.1021/jp406060topenalex-snapshot
Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics
inferred← citeshttps://doi.org/10.1021/jp411615fopenalex-snapshot
Transferability of Coarse-Grained Force Field for nCB Liquid Crystal Systems
inferred← citeshttps://doi.org/10.1021/jp506553vopenalex-snapshot
Coarse-Grained Modeling of Peptidic/PDMS Triblock Morphology
inferred← citeshttps://doi.org/10.1021/jp510979dopenalex-snapshot
Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations
inferred← citeshttps://doi.org/10.1021/jp9038368openalex-snapshot
Role of Short-Range Directional Interactions in Coarse-Graining of Protic/Aprotic Liquids
inferred← citeshttps://doi.org/10.1021/jp9073976openalex-snapshot
A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials
inferred← citeshttps://doi.org/10.1021/ma0606399openalex-snapshot
Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations
inferred← citeshttps://doi.org/10.1021/ma060803sopenalex-snapshot
Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt
inferred← citeshttps://doi.org/10.1021/ma061981oopenalex-snapshot
Variability in the Persistence Length of an Atactic Polymer Due to Quenched Randomness, As Illustrated by Atactic Polystyrene
inferred← citeshttps://doi.org/10.1021/ma0700983openalex-snapshot
Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts: Structure, Thermodynamic Properties, Chain Conformation, and Entanglements
inferred← citeshttps://doi.org/10.1021/ma0707178openalex-snapshot
Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/ma071001fopenalex-snapshot
A Coarse-Grained Model for Polyphenylene Dendrimers: Switching and Backfolding of Planar Three-Fold Core Dendrimers
inferred← citeshttps://doi.org/10.1021/ma102320vopenalex-snapshot
Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6
inferred← citeshttps://doi.org/10.1021/ma2005958openalex-snapshot
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups
inferred← citeshttps://doi.org/10.1021/ma200788aopenalex-snapshot
A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating
inferred← citeshttps://doi.org/10.1021/ma201927nopenalex-snapshot
Effect of Thickness on the Thermo-Mechanical Response of Free-Standing Thermoset Nanofilms from Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/ma201980kopenalex-snapshot
Molecular Dynamics Study of a MARTINI Coarse-Grained Polystyrene Brush in Good Solvent: Structure and Dynamics
inferred← citeshttps://doi.org/10.1021/ma202044eopenalex-snapshot
Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/ma301280bopenalex-snapshot
Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion
inferred← citeshttps://doi.org/10.1021/ma402214ropenalex-snapshot
Local Segmental Dynamics and Stresses in Polystyrene–C60 Mixtures
inferred← citeshttps://doi.org/10.1021/ma500319vopenalex-snapshot
Coarse-Graining Atactic Polystyrene and Its Analogues
inferred← citeshttps://doi.org/10.1021/ma500320nopenalex-snapshot
Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea
inferred← citeshttps://doi.org/10.1021/ma801910ropenalex-snapshot
Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures
inferred← citeshttps://doi.org/10.1021/ma901242hopenalex-snapshot
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
inferred← citeshttps://doi.org/10.1021/ma902060kopenalex-snapshot
Mesoscale Molecular Dynamics Simulations of the Force between Surfaces with Grafted Poly(ethylene oxide) Chains Derived from Atomistic Simulations
inferred← citeshttps://doi.org/10.1038/s41467-024-46223-wopenalex-snapshot
Sequence-dependent material properties of biomolecular condensates and their relation to dilute phase conformations
inferred← citeshttps://doi.org/10.1038/s42005-023-01145-9openalex-snapshot
Constructing coarse-grained skyrmion potentials from experimental data with Iterative Boltzmann Inversion
inferred← citeshttps://doi.org/10.1038/srep21614openalex-snapshot
Mechanism of Inhibition of Human Islet Amyloid Polypeptide-Induced Membrane Damage by a Small Organic Fluorogen
inferred← citeshttps://doi.org/10.1039/b708570bopenalex-snapshot
Treatment of electrostatic interactions in simulations of the interface between transition metal surfaces and organic matter: the discrete classical model and the reaction-field dielectric method
inferred← citeshttps://doi.org/10.1039/b817584eopenalex-snapshot
Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe–Andersen equations of motion
inferred← citeshttps://doi.org/10.1039/b817895jopenalex-snapshot
Backmapping coarse-grained polymer models under sheared nonequilibrium conditions
inferred← citeshttps://doi.org/10.1039/b902363aopenalex-snapshot
Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts
inferred← citeshttps://doi.org/10.1039/b925780bopenalex-snapshot
Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model
inferred← citeshttps://doi.org/10.1039/c0cp01333aopenalex-snapshot
Temperature dependence of coarse-grained potentials for liquid hexane
inferred← citeshttps://doi.org/10.1039/c0cp02981eopenalex-snapshot
Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
inferred← citeshttps://doi.org/10.1039/c0sm00481bopenalex-snapshot
Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
inferred← citeshttps://doi.org/10.1039/c1cp20247bopenalex-snapshot
Multiscale modeling of soft matter: scaling of dynamics
inferred← citeshttps://doi.org/10.1039/c1cp20604dopenalex-snapshot
Development of a coarse-grained model for simulations of tridecanoin liquid–solid phase transitions
inferred← citeshttps://doi.org/10.1039/c2cp40934hopenalex-snapshot
On developing coarse-grained models for biomolecular simulation: a review
inferred← citeshttps://doi.org/10.1039/c2sm07174fopenalex-snapshot
Coarse-graining strategies in polymer solutions
inferred← citeshttps://doi.org/10.1039/c2sm27201fopenalex-snapshot
Systematic coarse-graining methods for soft matter simulations – a review
inferred← citeshttps://doi.org/10.1039/c4ra16417bopenalex-snapshot
Prediction of structural and thermomechanical properties of polymers from multiscale simulations
inferred← citeshttps://doi.org/10.1039/c5cp00343aopenalex-snapshot
Hierarchical multi-scale simulations of adhesion at polymer–metal interfaces: dry and wet conditions
inferred← citeshttps://doi.org/10.1039/c5cp05017kopenalex-snapshot
Transferability of the coarse-grained potentials for trans-1,4-polybutadiene
inferred← citeshttps://doi.org/10.1039/c5cp06856hopenalex-snapshot
Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems
inferred← citeshttps://doi.org/10.1039/c6cp03753dopenalex-snapshot
Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect
inferred← citeshttps://doi.org/10.1039/c6sm01536kopenalex-snapshot
Multiscale simulations of PS–SiO 2 nanocomposites: from melt to glassy state
inferred← citeshttps://doi.org/10.1039/c7ra10573hopenalex-snapshot
Chemically specific coarse-grained models to investigate the structure of biomimetic membranes
inferred← citeshttps://doi.org/10.1039/c7sm01345kopenalex-snapshot
Ion transport mechanisms in lamellar phases of salt-doped PS–PEO block copolymer electrolytes
inferred← citeshttps://doi.org/10.1039/c8cp01802bopenalex-snapshot
Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulations
inferred← citeshttps://doi.org/10.1039/c8sm00080hopenalex-snapshot
Glassy worm-like micelles in solvent and shear mediated shape transitions
inferred← citeshttps://doi.org/10.1039/c9sm01959fopenalex-snapshot
Multi-scale modeling of the polymer–filler interaction
inferred← citeshttps://doi.org/10.1039/c9sm02165eopenalex-snapshot
Molecular simulation of the shape deformation of a polymersome
inferred← citeshttps://doi.org/10.1039/d2cp04920aopenalex-snapshot
United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids
inferred← citeshttps://doi.org/10.1039/d3cp01946bopenalex-snapshot
Structural, energetic and dynamic investigation of poly(ethylene oxide) in imidazolium-based ionic liquids with different cationic structures
inferred← citeshttps://doi.org/10.1039/d3sm00656eopenalex-snapshot
Self-assembly and structures of nanoscale double emulsion droplets through coarse-grained molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/d4lp00362dopenalex-snapshot
Coarse-grained molecular dynamics simulations of mixtures of polysulfamides
inferred← citeshttps://doi.org/10.1063/1.2200694openalex-snapshot
Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation
inferred← citeshttps://doi.org/10.1063/1.2737044openalex-snapshot
Dynamics of polymer melts confined by smooth walls: Crossover from nonentangled region to entangled region
inferred← citeshttps://doi.org/10.1063/1.2776261openalex-snapshot
Bidirectional mapping between self-consistent field theory and molecular dynamics: Application to immiscible homopolymer blends
inferred← citeshttps://doi.org/10.1063/1.2829409openalex-snapshot
Transferability of coarse-grained force fields: The polymer case
inferred← citeshttps://doi.org/10.1063/1.2833545openalex-snapshot
Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)
inferred← citeshttps://doi.org/10.1063/1.3055594openalex-snapshot
Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains
inferred← citeshttps://doi.org/10.1063/1.3142103openalex-snapshot
Hybrid particle-field molecular dynamics simulations for dense polymer systems
inferred← citeshttps://doi.org/10.1063/1.3146922openalex-snapshot
Self-learning multiscale simulation for achieving high accuracy and high efficiency simultaneously
inferred← citeshttps://doi.org/10.1063/1.3220627openalex-snapshot
Extended ensemble approach for deriving transferable coarse-grained potentials
inferred← citeshttps://doi.org/10.1063/1.3408285openalex-snapshot
An implicit solvent coarse-grained lipid model with correct stress profile
inferred← citeshttps://doi.org/10.1063/1.3450301openalex-snapshot
Analytical rescaling of polymer dynamics from mesoscale simulations
inferred← citeshttps://doi.org/10.1063/1.3464776openalex-snapshot
The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials
inferred← citeshttps://doi.org/10.1063/1.3484940openalex-snapshot
Many-body interactions and coarse-grained simulations of structure of nanoparticle-polymer melt mixtures
inferred← citeshttps://doi.org/10.1063/1.3576122openalex-snapshot
Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain
inferred← citeshttps://doi.org/10.1063/1.3658500openalex-snapshot
Semi-bottom-up coarse graining of water based on microscopic simulations
inferred← citeshttps://doi.org/10.1063/1.3688230openalex-snapshot
Coarse-grain model of the benzene ring with para-substituents in the molecule
inferred← citeshttps://doi.org/10.1063/1.4739068openalex-snapshot
Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system
inferred← citeshttps://doi.org/10.1063/1.4759463openalex-snapshot
A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties
inferred← citeshttps://doi.org/10.1063/1.4759504openalex-snapshot
Mixing atoms and coarse-grained beads in modelling polymer melts
inferred← citeshttps://doi.org/10.1063/1.4870394openalex-snapshot
Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach
inferred← citeshttps://doi.org/10.1063/1.4914020openalex-snapshot
Robustness of a new molecular dynamics–finite element coupling approach for soft matter systems analyzed by uncertainty quantification
inferred← citeshttps://doi.org/10.1063/1.4962255openalex-snapshot
A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene
inferred← citeshttps://doi.org/10.1063/1.4975164openalex-snapshot
On the applicability of density dependent effective interactions in cluster-forming systems
inferred← citeshttps://doi.org/10.1063/1.4979514openalex-snapshot
Perspective: Dissipative particle dynamics
inferred← citeshttps://doi.org/10.1063/1.5040114openalex-snapshot
Encoding and selecting coarse-grain mapping operators with hierarchical graphs
inferred← citeshttps://doi.org/10.1063/1.5115148openalex-snapshot
Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach
inferred← citeshttps://doi.org/10.1063/1.5126213openalex-snapshot
Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers
inferred← citeshttps://doi.org/10.1063/1.5129398openalex-snapshot
Evidence of information limitations in coarse-grained models
inferred← citeshttps://doi.org/10.1063/5.0026651openalex-snapshot
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model
inferred← citeshttps://doi.org/10.1063/5.0045441openalex-snapshot
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
inferred← citeshttps://doi.org/10.1063/5.0123431openalex-snapshot
Multiscale equilibration of highly entangled isotropic model polymer melts
inferred← citeshttps://doi.org/10.1063/5.0159722openalex-snapshot
Construction of full-atomistic polymer amorphous structures using reverse-mapping from Kremer–Grest models
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