Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

Dynamic properties of force fields

(2015) F. Vitalini et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions

(2015) Martin Vögele et al.   JOURNAL OF MOLECULAR LIQUIDS

Competing mechanisms in polyelectrolyte multilayer formation and swelling: Polycation–polyanion pairing vs. polyelectrolyte–ion pairing

(2014) Dmitry Volodkin et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

(2014) Timothy C. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Layer-by-Layer Formation of Oligoelectrolyte Multilayers: A Combined Experimental and Computational Study

(2014) Samantha Micciulla et al.   SOFT MATERIALS

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Phase Separation in a Lipid/Cholesterol System: Comparison of Coarse-Grained and United-Atom Simulations

(2013) Davit Hakobyan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved Parameters for the Martini Coarse-Grained Protein Force Field

(2012) Djurre H. de Jong et al.   Journal of Chemical Theory and Computation

Polyelectrolyte Complexes Consisting of Macromolecules With Varied Stiffness: Computer Simulation

(2012) Alexei A. Lazutin et al.   MACROMOLECULAR THEORY AND SIMULATIONS

On developing coarse-grained models for biomolecular simulation: a review

(2012) Sereina Riniker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stepwise disproportionation in polyelectrolyte complexes

(2011) R. S. Dias et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Coarse-Grained Simulations of Model Polymer Nanofibres

(2011) Alberto Milani et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Atomistic Study of Surface Effects on Polyelectrolyte Adsorption: Case Study of a Poly(styrenesulfonate) Monolayer

(2011) Baofu Qiao et al.   MACROMOLECULES

An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

(2011) Baofu Qiao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ionic force field optimization based on single-ion and ion-pair solvation properties

(2010) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Poly(styrenesulfonate)−Poly(diallyldimethylammonium) Mixtures: Toward the Understanding of Polyelectrolyte Complexes and Multilayers via Atomistic Simulations

(2010) Baofu Qiao et al.   MACROMOLECULES

Comment on “On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models” by M. Winger, D. Trzesniak, R. Baron and W. F. van Gunsteren, Phys. Chem. Chem. Phys., 2009, 11, 1934

(2010) Siewert J. Marrink 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

Polarizable Water Model for the Coarse-Grained MARTINI Force Field

(2010) Semen O. Yesylevskyy et al.   PLoS Computational Biology

Modeling the separation of macromolecules: A review of current computer simulation methods

(2009) Gary W. Slater et al.   ELECTROPHORESIS

A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics

(2009) Hwankyu Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Retrospective on the Future of Polyelectrolyte Multilayers†

(2009) Joseph B. Schlenoff   LANGMUIR

On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models

(2009) Moritz Winger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding polyelectrolyte multilayers: an open challenge for simulations

(2009) Juan J. Cerdà et al.   Soft Matter

On the computation and contribution of conductivity in molecular ionic liquids

(2008) C. Schröder 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