Multiscale simulation of soft matter systems

Force Field Bias in Protein Folding Simulations

(2009) Peter L. Freddolino et al.   BIOPHYSICAL JOURNAL

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

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

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

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

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

(2009) Xiaoyu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Polymer science and biology: structure and dynamics at multiple scales

(2008) L. Mahadevan   FARADAY DISCUSSIONS

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

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

Concurrent triple-scale simulation of molecular liquids

(2008) Rafael Delgado-Buscalioni 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

Peptide Folding Using Multiscale Coarse-Grained Models

(2008) Ian F. Thorpe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Solubilities of Additives in Polymer Microstructures: Single-Step Perturbation Method Based on a Soft-Cavity Reference State

(2008) Tugba A. Özal et al.   MACROMOLECULES

Fast-Growth Thermodynamic Integration:  Calculating Excess Chemical Potentials of Additive Molecules in Polymer Microstructures

(2008) Berk Hess et al.   MACROMOLECULES

Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range

(2008) Berk Hess 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

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

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