Energy-conserving coarse-graining of complex molecules

Mesoscale modeling of phase transition dynamics of thermoresponsive polymers

(2015) Zhen Li et al.   CHEMICAL COMMUNICATIONS

Bayesian parametrization of coarse-grain dissipative dynamics models

(2015) Alain Dequidt et al.   JOURNAL OF CHEMICAL PHYSICS

The impact of resolution upon entropy and information in coarse-grained models

(2015) Thomas T. Foley et al.   JOURNAL OF CHEMICAL PHYSICS

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

(2015) Evangelia Kalligiannaki et al.   JOURNAL OF CHEMICAL PHYSICS

Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

(2014) Sébastien Trément et al.   JOURNAL OF CHEMICAL PHYSICS

Mesodynamics with implicit degrees of freedom

(2014) Keng-Hua Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

(2014) John K. Brennan et al.   Journal of Physical Chemistry Letters

Construction of dissipative particle dynamics models for complex fluids via the Mori–Zwanzig formulation

(2014) Zhen Li et al.   Soft Matter

A stochastic optimization approach to coarse-graining using a relative-entropy framework

(2013) Ilias Bilionis et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

How to impose stick boundary conditions in coarse-grained hydrodynamics of Brownian colloids and semi-flexible fiber rheology

(2012) Robert D. Groot   JOURNAL OF CHEMICAL PHYSICS

Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

(2012) G. Maurel et al.   Journal of Chemical Theory and Computation

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

(2012) Georg C. Ganzenmüller et al.   PLoS One

Lubricant evolution and depletion under laser heating: a molecular dynamics study

(2012) Yong Li et al.   Soft Matter

Systematic coarse-graining methods for soft matter simulations – a review

(2012) Emiliano Brini et al.   Soft Matter

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

(2011) J. B. Maillet et al.   EPL

The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials

(2011) Lanyuan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining fully dynamic coarse-grained models from MD

(2011) Pep Español et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids

(2011) I. Lyubimov et al.   PHYSICAL REVIEW E

The multiscale coarse-graining method. V. Isothermal-isobaric ensemble

(2010) Avisek Das et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Transferability of coarse-grained force fields: The polymer case

(2008) Paola Carbone et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Energetic and entropic elasticity of nonisothermal flowing polymers: Experiment, theory, and simulation

(2008) T. C. Ionescu et al.   JOURNAL OF RHEOLOGY