Multiscale modeling of soft matter: scaling of dynamics

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

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

Quantitative Analysis on the Validity of a Coarse-Grained Model for Nonequilibrium Polymeric Liquids under Flow

(2010) Chunggi Baig et al.   MACROMOLECULES

Temperature and Pressure Dependence of Polystyrene Dynamics through Molecular Dynamics Simulations and Experiments

(2010) Vagelis A. Harmandaris et al.   MACROMOLECULES

Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model

(2010) Hossein Ali Karimi-Varzaneh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

(2010) Giulia Rossi et al.   Soft Matter

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

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL 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

Coarse-grained, density dependent implicit solvent model reliably reproduces behavior of a model surfactant system

(2009) Erik C. Allen et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains

(2009) Erik C. Allen 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

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

Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model

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

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

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

Predicting polymer dynamics at multiple length and time scales

(2009) Vagelis A. Harmandaris et al.   Soft Matter

Hierarchical modeling of polymer permeation

(2009) Dominik Fritz et al.   Soft Matter

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

(2009) Christine Peter et al.   Soft Matter

Peptide Aggregation and Pore Formation in a Lipid Bilayer: A Combined Coarse-Grained and All Atom Molecular Dynamics Study

(2008) Lea Thøgersen et al.   BIOPHYSICAL JOURNAL

A novel algorithm for creating coarse-grained, density dependent implicit solvent models

(2008) Erik C. Allen et al.   JOURNAL OF CHEMICAL PHYSICS

Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

(2008) Hossein Ali Karimi-Varzaneh et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of coarse-grained force fields: The polymer case

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

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

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

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

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

(2008) Hu-Jun Qian et al.   MACROMOLECULES

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry