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

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

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

(2014) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Bottom-up construction of interaction models of non-Markovian dissipative particle dynamics

(2013) Yuta Yoshimoto et al.   PHYSICAL REVIEW E

Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol

(2012) Jane R. Allison et al.   JOURNAL OF CHEMICAL PHYSICS

Chemically transferable coarse-grained potentials from conditional reversible work calculations

(2012) E. Brini et al.   JOURNAL OF CHEMICAL PHYSICS

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

(2012) Pritam Ganguly et al.   Journal of Chemical Theory and Computation

Thermodynamic transferability of coarse-grained potentials for polymer–additive systems

(2012) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Emiliano Brini et al.   Soft Matter

Semi-bottom-up coarse graining of water based on microscopic simulations

(2011) Lianghui Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Conditional reversible work method for molecular coarse graining applications

(2011) Emiliano Brini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of soft matter: scaling of dynamics

(2011) Dominik Fritz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Use of the Ornstein-Zernike Percus-Yevick equation to extract interaction potentials from pair correlation functions

(2010) Qifei Wang et al.   PHYSICAL REVIEW E

Direct construction of mesoscopic models from microscopic simulations

(2010) Huan Lei et al.   PHYSICAL REVIEW E

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

Bottom-up derivation of an effective thermostat for united atoms simulations of water

(2009) Anders Eriksson et al.   JOURNAL OF CHEMICAL PHYSICS

A method for estimating the interactions in dissipative particle dynamics from particle trajectories

(2009) Anders Eriksson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

(2009) Dominik Fritz et al.   MACROMOLECULES

Mesoscale model parameters from molecular cluster calculations

(2008) Reinier L. C. Akkermans   JOURNAL OF CHEMICAL PHYSICS

Effective thermostat induced by coarse graining of simple point charge water

(2008) Anders Eriksson 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

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

(2007) Christoph Junghans et al.   Soft Matter