Development of DPD coarse-grained models: From bulk to interfacial properties

Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface

(2016) Aziz Ghoufi et al.   CHEMICAL SOCIETY REVIEWS

Bayesian parametrization of coarse-grain dissipative dynamics models

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

Liquid–liquid equilibria for soft-repulsive particles: Improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

(2015) Thilanga P. Liyana-Arachchi et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability and Nonbond Functional Form of Coarse Grained Force Field – Tested on Linear Alkanes

(2015) Fenglei Cao et al.   Journal of Chemical Theory and Computation

Coarse-Graining the Liquid–Liquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?

(2015) Makha Ndao et al.   Journal of Chemical Theory and Computation

Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations

(2015) G. Maurel et al.   Journal of Physical Chemistry C

Prediction of structural and thermomechanical properties of polymers from multiscale simulations

(2015) Gaëtan Maurel et al.   RSC Advances

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

A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

(2014) Sergiy Markutsya et al.   JOURNAL OF CHEMICAL PHYSICS

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

(2014) Gregor Deichmann et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative Predictions of the Interfacial Tensions of Liquid–Liquid Interfaces through Atomistic and Coarse Grained Models

(2014) Jean-Claude Neyt et al.   Journal of Chemical Theory and Computation

Recent advances in Many Body Dissipative Particles Dynamics simulations of liquid-vapor interfaces

(2013) Aziz Ghoufi et al.   EUROPEAN PHYSICAL JOURNAL E

Modeling the temperature dependent interfacial tension between organic solvents and water using dissipative particle dynamics

(2013) E. Mayoral et al.   JOURNAL OF CHEMICAL PHYSICS

SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

(2013) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Challenges in Multiscale Modeling of Polymer Dynamics

(2013) Ying Li et al.   Polymers

Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

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

Coarse Grained Simulations of the Electrolytes at the Water–Air Interface from Many Body Dissipative Particle Dynamics

(2012) Aziz Ghoufi et al.   Journal of Chemical Theory and Computation

On developing coarse-grained models for biomolecular simulation: a review

(2012) Sereina Riniker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface tension of water–alcohol mixtures from Monte Carlo simulations

(2011) F. Biscay et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions

(2011) Marco Arienti et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of the Temperature Dependence of the Surface Tension Of SO2, N2, O2, and Ar by Monte Carlo Molecular Simulations

(2011) Jean-Claude Neyt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

(2011) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Obtaining fully dynamic coarse-grained models from MD

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

Mesoscale modeling of the water liquid-vapor interface: A surface tension calculation

(2011) A. Ghoufi et al.   PHYSICAL REVIEW E

A Coarse-Grained Model Based on Morse Potential for Water andn-Alkanes

(2010) See-Wing Chiu et al.   Journal of Chemical Theory and Computation

Polarizable Water Model for the Coarse-Grained MARTINI Force Field

(2010) Semen O. Yesylevskyy et al.   PLoS Computational Biology

Multiscale simulation of soft matter systems

(2009) Christine Peter et al.   FARADAY DISCUSSIONS

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids

(2009) Russell DeVane et al.   Journal of Chemical Theory and Computation

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

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

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE