Chemically transferable coarse-grained potentials from conditional reversible work calculations

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

(2012) Jane R. Allison 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

A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions

(2012) Chunli Li et al.   MACROMOLECULES

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

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

Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions

(2011) Jia-Wei Shen et al.   Journal of Chemical Theory and Computation

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

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

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

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