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Transferability of coarse-grained force fields: The polymer case

https://doi.org/10.1063/1.2829409
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What points at this work

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

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Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model
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Temperature dependence of coarse-grained potentials for liquid hexane
inferred← citeshttps://doi.org/10.1039/c0cp02888fopenalex-snapshot
Conditional reversible work method for molecular coarse graining applications
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/c1ee01508gopenalex-snapshot
Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells
inferred← citeshttps://doi.org/10.1039/c2cp40735copenalex-snapshot
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems
inferred← citeshttps://doi.org/10.1039/c2ee23372jopenalex-snapshot
Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations
inferred← citeshttps://doi.org/10.1039/c2sm07174fopenalex-snapshot
Coarse-graining strategies in polymer solutions
inferred← citeshttps://doi.org/10.1039/c3cp44108copenalex-snapshot
Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials
inferred← citeshttps://doi.org/10.1039/c3cp52958dopenalex-snapshot
A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface
inferred← citeshttps://doi.org/10.1039/c3sm27837aopenalex-snapshot
Computer simulations of surface deposition of amphiphilic diblock copolymers driven by solvent evaporation
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/c5cp05017kopenalex-snapshot
Transferability of the coarse-grained potentials for trans-1,4-polybutadiene
inferred← citeshttps://doi.org/10.1039/c5sm03038bopenalex-snapshot
Energy-conserving coarse-graining of complex molecules
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/c8cp05889jopenalex-snapshot
Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures
inferred← citeshttps://doi.org/10.1039/c8cp06918bopenalex-snapshot
A coarse-grained model for mechanical behavior of phosphorene sheets
inferred← citeshttps://doi.org/10.1039/c8sm00868jopenalex-snapshot
Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency
inferred← citeshttps://doi.org/10.1039/d0cp03709eopenalex-snapshot
Extension of transferable coarse-grained models to dicationic ionic liquids
inferred← citeshttps://doi.org/10.1039/d0cp04364hopenalex-snapshot
A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles
inferred← citeshttps://doi.org/10.1039/d0cp05767copenalex-snapshot
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics
inferred← citeshttps://doi.org/10.1039/d2cp04849copenalex-snapshot
Enhancing pressure consistency and transferability of structure-based coarse-graining
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/d3mh00088eopenalex-snapshot
PolySMart: a general coarse-grained molecular dynamics polymerization scheme
inferred← citeshttps://doi.org/10.1039/d5gc06968hopenalex-snapshot
Molecular simulation in cellulose dissolution: mechanisms, green solvent design, and future directions
inferred← citeshttps://doi.org/10.1039/d5sm00853kopenalex-snapshot
Nanoscale mechanisms of crack-tip evolution in glassy polymers: hybrid particle-continuum simulations
inferred← citeshttps://doi.org/10.1063/1.2993111openalex-snapshot
Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds
inferred← citeshttps://doi.org/10.1063/1.3167797openalex-snapshot
The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures
inferred← citeshttps://doi.org/10.1063/1.3220627openalex-snapshot
Extended ensemble approach for deriving transferable coarse-grained potentials
inferred← citeshttps://doi.org/10.1063/1.3280067openalex-snapshot
Chain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics
inferred← citeshttps://doi.org/10.1063/1.3289722openalex-snapshot
A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids
inferred← citeshttps://doi.org/10.1063/1.3447890openalex-snapshot
Nanoparticle interaction potentials constructed by multiscale computation
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/10.1063/1.3690094openalex-snapshot
Time versus temperature rescaling for coarse grain molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.4719957openalex-snapshot
Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles
inferred← citeshttps://doi.org/10.1063/1.4732851openalex-snapshot
Consistent and transferable coarse-grained model for semidilute polymer solutions in good solvent
inferred← citeshttps://doi.org/10.1063/1.4759504openalex-snapshot
Mixing atoms and coarse-grained beads in modelling polymer melts
inferred← citeshttps://doi.org/10.1063/1.4817192openalex-snapshot
Structure-based coarse-graining for inhomogeneous liquid polymer systems
inferred← citeshttps://doi.org/10.1063/1.4863918openalex-snapshot
Multiscale modeling of polyisoprene on graphite
inferred← citeshttps://doi.org/10.1063/1.4922445openalex-snapshot
A multiscale approach to model hydrogen bonding: The case of polyamide
inferred← citeshttps://doi.org/10.1063/1.4934095openalex-snapshot
Systematic hierarchical coarse-graining with the inverse Monte Carlo method
inferred← citeshttps://doi.org/10.1063/1.4945380openalex-snapshot
Bayesian calibration of coarse-grained forces: Efficiently addressing transferability
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/10.1063/1.4986194openalex-snapshot
Force probe simulations using a hybrid scheme with virtual sites
inferred← citeshttps://doi.org/10.1063/1.5050509openalex-snapshot
Systematic study of temperature and density variations in effective potentials for coarse-grained models of molecular liquids
inferred← citeshttps://doi.org/10.1063/1.5125246openalex-snapshot
Dual-potential approach for coarse-grained implicit solvent models with accurate, internally consistent energetics and predictive transferability
inferred← citeshttps://doi.org/10.1063/5.0049007openalex-snapshot
The structure of CO2 and CH4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view
inferred← citeshttps://doi.org/10.1063/5.0057104openalex-snapshot
A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy
inferred← citeshttps://doi.org/10.1063/5.0075291openalex-snapshot
Coarse-grained models for local density gradients
inferred← citeshttps://doi.org/10.1063/5.0123431openalex-snapshot
Multiscale equilibration of highly entangled isotropic model polymer melts
inferred← citeshttps://doi.org/10.1063/5.0157815openalex-snapshot
A temperature-dependent length-scale for transferable local density potentials
inferred← citeshttps://doi.org/10.1063/5.0160567openalex-snapshot
Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability
inferred← citeshttps://doi.org/10.1063/5.0243325openalex-snapshot
Dynamic heterogeneity of short semi-crystalline polymer chains during recrystallization
inferred← citeshttps://doi.org/10.1073/pnas.2109838119openalex-snapshot
Generation of dynamic three-dimensional genome structure through phase separation of chromatin
inferred← citeshttps://doi.org/10.1074/jbc.m111.332320openalex-snapshot
Molecular Dynamics Simulations of Creatine Kinase and Adenine Nucleotide Translocase in Mitochondrial Membrane Patch
inferred← citeshttps://doi.org/10.1080/00268976.2018.1511866openalex-snapshot
Effect of functional-group distribution on the structure of a polymer in non-aqueous solvent
inferred← citeshttps://doi.org/10.1080/08927022.2014.954573openalex-snapshot
Nanoconfined polymers: modelling and simulation approaches
inferred← citeshttps://doi.org/10.1080/08927022.2016.1233550openalex-snapshot
A coarse-grained model for PCL: conformation, self-assembly of MePEG-b-PCL amphiphilic diblock copolymers
inferred← citeshttps://doi.org/10.1080/08927022.2019.1645331openalex-snapshot
Molecular simulation of polymers with a SAFT-γ Mie approach
inferred← citeshttps://doi.org/10.1080/08927022.2020.1763986openalex-snapshot
Molecular-weight dependence of simulated glass transition temperature for isolated poly(ethylene oxide) chain
inferred← citeshttps://doi.org/10.1080/08927022.2020.1828583openalex-snapshot
A review of advancements in coarse-grained molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/1539445x.2019.1711399openalex-snapshot
Investigation of coarse-grained models across a glass transition
inferred← citeshttps://doi.org/10.1088/0953-8984/23/23/233101openalex-snapshot
Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology
inferred← citeshttps://doi.org/10.1088/1361-648x/ab2ac2openalex-snapshot
The interplay of interfaces, supramolecular assembly, and electronics in organic semiconductors
inferred← citeshttps://doi.org/10.1088/1361-648x/abdff8openalex-snapshot
Investigating the energetic and entropic components of effective potentials across a glass transition
inferred← citeshttps://doi.org/10.1103/physreve.100.063302openalex-snapshot
Model reduction of rigid-body molecular dynamics via generalized multipole potentials
inferred← citeshttps://doi.org/10.1103/physreve.86.061802openalex-snapshot
Local-feature analysis for automated coarse-graining of bulk-polymer molecular dynamics simulations
inferred← citeshttps://doi.org/10.1103/physreve.87.042606openalex-snapshot
Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene
inferred← citeshttps://doi.org/10.1103/physrevlett.109.168301openalex-snapshot
Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids
inferred← citeshttps://doi.org/10.1103/physrevlett.116.058302openalex-snapshot
Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies
inferred← citeshttps://doi.org/10.1103/physrevmaterials.1.043804openalex-snapshot
Molecular modeling of polycarbonate materials: Glass transition and mechanical properties
inferred← citeshttps://doi.org/10.1109/tmag.2015.2435023openalex-snapshot
Coarse-Grained Molecular Dynamic Simulations of Nanometer-Thick Polar Lubricant Films Sheared Between Solid Surfaces With Random Roughness
inferred← citeshttps://doi.org/10.1140/epjb/s10051-021-00153-4openalex-snapshot
Energetic and entropic considerations for coarse-graining
inferred← citeshttps://doi.org/10.1140/epjst/e2016-60145-xopenalex-snapshot
Parametrizing coarse grained models for molecular systems at equilibrium
inferred← citeshttps://doi.org/10.1142/s021963361350051xopenalex-snapshot
PARAMETERIZATION OF COARSE GRAINED FORCE FIELDS FOR DYNAMIC PROPERTY OF ETHYLENE GLYCOL OLIGOMERS/WATER BINARY MIXTURES
inferred← citeshttps://doi.org/10.1371/journal.pone.0032075openalex-snapshot
Conformational Temperature-Dependent Behavior of a Histone H2AX: A Coarse-Grained Monte Carlo Approach Via Knowledge-Based Interaction Potentials
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