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

How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene

(2012) Hossein Ali Karimi-Varzaneh et al.   CHEMPHYSCHEM

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

Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach

(2012) Debashish Mukherji et al.   Journal of Chemical Theory and Computation

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

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

Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions

(2012) Biswaroop Mukherjee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2012) Chunli Li et al.   MACROMOLECULES

SAFT-γforce field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models ofn-decylbenzene

(2012) Thomas Lafitte et al.   MOLECULAR PHYSICS

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

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

Hierarchical modelling of polystyrene surfaces

(2012) Valentina Marcon et al.   Soft Matter

Coarse-graining entropy, forces, and structures

(2011) Joseph F. Rudzinski et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-graining errors and numerical optimization using a relative entropy framework

(2011) Aviel Chaimovich et al.   JOURNAL OF 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

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

(2011) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Generalized-Yvon-Born-Green Model of Toluene

(2011) Christopher R. Ellis et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

(2011) Victor Rühle et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Effective solvent mediated potentials of Na+ and Cl− ions in aqueous solution: temperature dependence

(2011) Alexander Mirzoev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conditional reversible work method for molecular coarse graining applications

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

Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites

(2011) Andrzej J. Rzepiela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of soft matter: scaling of dynamics

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

The search for the hydrophobic force law

(2010) Malte U. Hammer et al.   FARADAY DISCUSSIONS

Systematic Coarse Graining of 4-Cyano-4′-pentylbiphenyl

(2010) Grigorios Megariotis et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials

(2010) Luca Larini et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water

(2010) Alessandra Villa et al.   Journal of Chemical Theory and Computation

On the Investigation of Coarse-Grained Models for Water: Balancing Computational Efficiency and the Retention of Structural Properties

(2010) Kevin R. Hadley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Systematically Coarse-Grained Solvent-Free Model for Quantitative Phospholipid Bilayer Simulations

(2010) Zun-Jing Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature dependence of coarse-grained potentials for liquid hexane

(2010) Karim Farah et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids

(2010) Steven O. Nielsen et al.   PHYSICAL REVIEW LETTERS

Chemically accurate coarse graining of double-stranded DNA

(2010) A. Savelyev et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Systematic coarse-graining of molecular models by the Newton inversion method

(2009) Alexander Lyubartsev et al.   FARADAY DISCUSSIONS

Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

(2009) B. M. Mognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic coarse graining from structure using internal states: Application to phospholipid/cholesterol bilayer

(2009) Teemu Murtola et al.   JOURNAL OF CHEMICAL PHYSICS

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

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

Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl

(2009) Alexey Savelyev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials

(2009) J. W. Mullinax et al.   Journal of Physical Chemistry C

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

(2009) Dominik Fritz et al.   MACROMOLECULES

Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation

(2009) Alessandra Villa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective force coarse-graining

(2009) Yanting Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid 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

Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures

(2008) Hu-Jun Qian et al.   MACROMOLECULES

Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal

(2008) Christine Peter et al.   Soft Matter