EPJ Special Topics (EPJ ST)

Open Access

Editorial

Editorial - Festschrift on the occasion of Kurt Kremer's 60^th birthday p. 1317

Luigi Delle Site, Markus Deserno, Burkhard Dünweg, Christian Holm, Christine Peter and Harald Pleiner

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1317-1321

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60242-x

Regular Article

Comparison of iterative inverse coarse-graining methods p. 1323

David Rosenberger, Martin Hanke and Nico F.A. van der Vegt

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1323-1345

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60120-1

Regular Article

Parametrizing coarse grained models for molecular systems at equilibrium p. 1347

E. Kalligiannaki, A. Chazirakis, A. Tsourtis, M.A. Katsoulakis, P. Plecháč and V. Harmandaris

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1347-1372

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60145-x

Regular Article

Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields p. 1373

J.F. Rudzinski and T. Bereau

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1373-1389

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60114-5

Regular Article

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations p. 1391

Roman Elfgen, Marco Hülsmann, Andreas Krämer, Thorsten Köddermann, Karl N. Kirschner and Dirk Reith

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1391-1409

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60112-7

Regular Article

A principle in dynamic coarse graining–Onsager principle and its applications p. 1411

M. Doi

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1411-1421

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60128-5

Regular Article

Studying PMMA films on silica surfaces with generic microscopic and mesoscale models p. 1423

J. Zhang, D. Mukherji and K.Ch. Daoulas

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1423-1440

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60155-2

Regular Article

Comparison of systematic coarse-graining strategies for soluble conjugated polymers p. 1441

C. Scherer and D. Andrienko

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1441-1461

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60154-9

Regular Article

Representing environment-induced helix-coil transitions in a coarse grained peptide model p. 1463

Cahit Dalgicdir, Christoph Globisch, Mehmet Sayar and Christine Peter

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1463-1481

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60147-8

Regular Article

Thermodynamic translational invariance in concurrent multiscale simulations of liquids p. 1483

R. Everaers

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1483-1503

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60153-4

Regular Article

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations p. 1505

M. Heidari, R. Cortes-Huerto, D. Donadio and R. Potestio

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1505-1526

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60151-6

Regular Article

A hybrid particle-continuum resolution method and its application to a homopolymer solution p. 1527

S. Qi, H. Behringer, T. Raasch and F. Schmid

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1527-1549

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60096-8

Regular Article

Multi-scale simulation method for electroosmotic flows p. 1551

Lin Guo, Shiyi Chen and Mark O. Robbins

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1551-1582

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60146-3

Open Access

Regular Article

Current fluctuations in nanopores: The effects of electrostatic and hydrodynamic interactions p. 1583

Mira Zorkot, Ramin Golestanian and Douwe Jan Bonthuis

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1583-1594

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60152-y

Open Access

Regular Article

Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution p. 1595

J. Zavadlav, R. Podgornik, M.N. Melo, S.J. Marrink and M. Praprotnik

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1595-1607

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60117-8

Regular Article

Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling p. 1609

E.E. Borrero and C. Dellago

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1609-1620

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60106-y

Regular Article

Chemical potential calculations in dense liquids using metadynamics p. 1621

C. Perego, F. Giberti and M. Parrinello

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1621-1628

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60094-x

Regular Article

On the establishment of thermal diffusion in binary Lennard-Jones liquids p. 1629

M. Ferrario, S. Bonella and G. Ciccotti

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1629-1642

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60137-4

Regular Article

The raspberry model for protein-like particles: Ellipsoids and confinement in cylindrical pores p. 1643

Vincent D. Ustach and Roland Faller

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1643-1662

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60089-7

Review

Understanding the stiffness of macromolecules: From linear chains to bottle-brushes p. 1663

K. Binder, H.-P. Hsu and W. Paul

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1663-1671

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60017-5

Open Access

Regular Article

Switch-like surface binding of competing multivalent particles p. 1673

N.B. Tito and D. Frenkel

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1673-1682

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60119-6

Regular Article

Simulations of stretching a flexible polyelectrolyte with varying charge separation p. 1683

M.J. Stevens and O.A. Saleh

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1683-1692

Published online: 22 July 2016

DOI: 10.1140/epjst/e2016-60113-0

Regular Article

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model p. 1693

José Rafael Bordin, Rudolf Podgornik and Christian Holm

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1693-1705

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60150-1

Regular Article

Dynamics in entangled polyethylene melts p. 1707

K. Michael Salerno, Anupriya Agrawal, Brandon L. Peters, Dvora Perahia and Gary S. Grest

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1707-1722

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60142-7

Regular Article

Orientational dynamics in nematic liquid crystals - A coarse-grained simulation study p. 1723

A. Humpert, A.J. Masters and M.P. Allen

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1723-1732

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60118-1

Regular Article

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases p. 1733

F. Pelizza, B.R. Smith and and K. Johnston

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1733-1742

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60133-8

Open Access

Regular Article

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory p. 1743

B. Bagheri, M. Karttunen and B. Baumeier

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1743-1756

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60144-5

Regular Article

Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling p. 1757

V. Krishnamani, C. Globisch, C. Peter and M. Deserno

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1757-1774

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60141-2

Regular Article

Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation p. 1775

C. Jang and C.F. Abrams

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1775-1783

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60143-0

Regular Article

Process-directed self-assembly of multiblock copolymers: Solvent casting vs spray coating p. 1785

Q. Tang, J. Tang and M. Müller

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1785-1803

Published online: 18 July 2016

DOI: 10.1140/epjst/e2016-60121-6

Regular Article

Directing the phase behavior of polyelectrolyte complexes using chiral patterned peptides p. 1805

Naomi M. Pacalin, Lorraine Leon and and Matthew Tirrell

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1805-1815

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60149-6

Open Access

Regular Article

How walls affect the dynamics of self-phoretic microswimmers p. 1843

Y. Ibrahim and T.B. Liverpool

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1843-1874

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60148-1

Regular Article

Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example p. 1817-1841

Antonio De Nicola, Toshihiro Kawakatsu, Florian Müller-Plathe and Giuseppe Milano

Eur. Phys. J. Special Topics, 225 8-9 (2016) 1817-1841

Published online: 10 October 2016

DOI: 10.1140/epjst/e2016-60127-0

EPJ

The European Physical Journal Special Topics

Volume 225 / No 8-9 (2016)

Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Editorial - Festschrift on the occasion of Kurt Kremer's 60^th birthday p. 1317

Comparison of iterative inverse coarse-graining methods p. 1323

Parametrizing coarse grained models for molecular systems at equilibrium p. 1347

Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields p. 1373

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations p. 1391

A principle in dynamic coarse graining–Onsager principle and its applications p. 1411

Studying PMMA films on silica surfaces with generic microscopic and mesoscale models p. 1423

Comparison of systematic coarse-graining strategies for soluble conjugated polymers p. 1441

Representing environment-induced helix-coil transitions in a coarse grained peptide model p. 1463

Thermodynamic translational invariance in concurrent multiscale simulations of liquids p. 1483

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations p. 1505

A hybrid particle-continuum resolution method and its application to a homopolymer solution p. 1527

Multi-scale simulation method for electroosmotic flows p. 1551

Current fluctuations in nanopores: The effects of electrostatic and hydrodynamic interactions p. 1583

Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution p. 1595

Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling p. 1609

Chemical potential calculations in dense liquids using metadynamics p. 1621

On the establishment of thermal diffusion in binary Lennard-Jones liquids p. 1629

The raspberry model for protein-like particles: Ellipsoids and confinement in cylindrical pores p. 1643

Understanding the stiffness of macromolecules: From linear chains to bottle-brushes p. 1663

Switch-like surface binding of competing multivalent particles p. 1673

Simulations of stretching a flexible polyelectrolyte with varying charge separation p. 1683

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model p. 1693

Dynamics in entangled polyethylene melts p. 1707

Orientational dynamics in nematic liquid crystals - A coarse-grained simulation study p. 1723

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases p. 1733

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory p. 1743

Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling p. 1757

Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation p. 1775

Process-directed self-assembly of multiblock copolymers: Solvent casting vs spray coating p. 1785

Directing the phase behavior of polyelectrolyte complexes using chiral patterned peptides p. 1805

How walls affect the dynamics of self-phoretic microswimmers p. 1843

Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example p. 1817-1841

Conference announcements

EPJ

The European Physical Journal Special Topics

Volume 225 / No 8-9 (2016)

Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Editorial - Festschrift on the occasion of Kurt Kremer's 60th birthday p. 1317

Comparison of iterative inverse coarse-graining methods p. 1323

Parametrizing coarse grained models for molecular systems at equilibrium p. 1347

Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields p. 1373

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations p. 1391

A principle in dynamic coarse graining–Onsager principle and its applications p. 1411

Studying PMMA films on silica surfaces with generic microscopic and mesoscale models p. 1423

Comparison of systematic coarse-graining strategies for soluble conjugated polymers p. 1441

Representing environment-induced helix-coil transitions in a coarse grained peptide model p. 1463

Thermodynamic translational invariance in concurrent multiscale simulations of liquids p. 1483

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations p. 1505

A hybrid particle-continuum resolution method and its application to a homopolymer solution p. 1527

Multi-scale simulation method for electroosmotic flows p. 1551

Current fluctuations in nanopores: The effects of electrostatic and hydrodynamic interactions p. 1583

Adaptive resolution simulation of an atomistic DNA molecule in MARTINI salt solution p. 1595

Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling p. 1609

Chemical potential calculations in dense liquids using metadynamics p. 1621

On the establishment of thermal diffusion in binary Lennard-Jones liquids p. 1629

The raspberry model for protein-like particles: Ellipsoids and confinement in cylindrical pores p. 1643

Understanding the stiffness of macromolecules: From linear chains to bottle-brushes p. 1663

Switch-like surface binding of competing multivalent particles p. 1673

Simulations of stretching a flexible polyelectrolyte with varying charge separation p. 1683

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model p. 1693

Dynamics in entangled polyethylene melts p. 1707

Orientational dynamics in nematic liquid crystals - A coarse-grained simulation study p. 1723

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases p. 1733

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory p. 1743

Breaking a virus: Identifying molecular level failure modes of a viral capsid by multiscale modeling p. 1757

Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation p. 1775

Process-directed self-assembly of multiblock copolymers: Solvent casting vs spray coating p. 1785

Directing the phase behavior of polyelectrolyte complexes using chiral patterned peptides p. 1805

How walls affect the dynamics of self-phoretic microswimmers p. 1843

Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example p. 1817-1841

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Conference announcements

Editorial - Festschrift on the occasion of Kurt Kremer's 60^th birthday p. 1317