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List of works by Kurt Kremer

A coarse-grained polymer model for studying the glass transition

scientific article published on 01 March 2019

A macromolecule in a solvent: adaptive resolution molecular dynamics simulation

scientific article published on 01 April 2007

A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site ⬇️

scientific article published on 3 October 2016

A unified framework for force-based and energy-based adaptive resolution simulations

Active topological glass

scientific article published on 07 January 2020

Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions

scientific article published on 6 July 2016

Adaptive molecular resolution via a continuous change of the phase space dimensionality

scientific article published on 9 January 2007

Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly.

scientific article published in December 2005

Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids

scientific article published on 02 June 2006

Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties.

scientific article

Adaptive resolution simulation of oligonucleotides

scientific article published in December 2016

Adaptive resolution simulation of salt solutions

Adhesion of Polycarbonate Blends on a Nickel Surface

scholarly article by Denis Andrienko et al published June 2005 in Macromolecules

Aggregation and vesiculation of membrane proteins by curvature-mediated interactions

scientific article published in Nature

Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals

scientific article published on 01 September 2007

Atomistic force field and electronic properties of carbazole: from monomer to macrocycle

Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

scientific article published on 01 September 2006

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

article

BPA-PC on a Ni111 surface: the interplay between adsorption energy and conformational entropy for different chain-end modifications

scientific article published on 01 March 2004

Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths

scientific article published on 09 July 2019

Bilayer order in a polycarbazole-conjugated polymer

scientific article published in Nature Communications

C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

scientific article published in May 2016

Chain Retraction in Highly Entangled Stretched Polymer Melts

scientific article published in Physical Review Letters

Chain packing in polycarbonate glasses

scientific article published in March 2010

Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT]

Charge Mobility of Discotic Mesophases: A Multiscale Quantum and Classical Study

scientific article published in Physical Review Letters

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

scientific article published on 01 March 2008

Clustering of Entanglement Points in Highly Strained Polymer Melts

scientific article published on 29 August 2019

Co-non-solvency: Mean-field polymer theory does not describe polymer collapse transition in a mixture of two competing good solvents ⬇️

scientific article published on 01 March 2015

Coarse-grained modelling of polypyrrole morphologies

Coil–Globule–Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir

article

Collapse in two good solvents, swelling in two poor solvents: defying the laws of polymer solubility?

scientific article published on 22 November 2017

Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions

scientific article

Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility

scientific article

Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information ⬇️

scientific article published on February 2016

Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces

scientific article published on 01 December 2010

Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description ⬇️

scientific article published on June 2015

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

scientific article published on 14 January 2009

Comparison of a hydrogel model to the Poisson-Boltzmann cell model

article

Computer Simulations of Soft Matter: Linking the Scales

Computer Simulations of the “Hairy Rod” Model

Concurrent triple-scale simulation of molecular liquids

scientific article published on 01 March 2008

Conformation of a polyelectrolyte complexed to a like-charged colloid

scientific article published on 08 April 2002

Conformations and solution structure of polyelectrolytes in poor solvent

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

scientific article published on 01 December 2009

Coupling different levels of resolution in molecular simulations

scientific article published in March 2010

Defects and defect engineering in Soft Matter

scientific article published on 11 December 2020

Depleted depletion drives polymer swelling in poor solvent mixtures

scientific article published on 9 November 2017

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

scientific article published on April 26, 2012

Derivation of coarse-grained simulation models of chlorophyll molecules in lipid bilayers for applications in light harvesting systems

scientific article

Detailed analysis of Rouse mode and dynamic scattering function of highly entangled polymer melts in equilibrium ⬇️

Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

scientific article published on 01 December 2019

Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations

scientific article published on 8 October 2003

Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility ⬇️

scientific article published on July 16, 2013

Dual-resolution coarse-grained simulation of the bisphenol-A-polycarbonate/nickel interface

scientific article published on 27 February 2003

Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water

scientific article published in September 2005

Dynamic heterogeneity in fully miscible blends of polystyrene with oligostyrene

scientific article

Dynamics of entangled linear polymer melts:  A molecular‐dynamics simulation

article

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

scientific article published in May 2019

Effect of mesoscale ordering on the density of States of polymeric semiconductors

scientific article published on 10 March 2015

Effects of stereochemistry and copolymerization on the LCST of PNIPAm.

scientific article published on January 2017

Efficient equilibration of confined and free-standing films of highly entangled polymer melts

scientific article published on 01 October 2020

Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane

scientific article published in September 2017

Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions

scientific article published on 30 August 2018

Engineering von Proteinen an Oberflächen: Von komplementärer Charakterisierung zu Materialoberflächen mit maßgeschneiderten Funktionen

Equilibrating high-molecular-weight symmetric and miscible polymer blends with hierarchical back-mapping.

scientific article published on 14 March 2018

Equilibrium interaction of solid surfaces across a polymer melt

scientific article published in September 2004

Erratum: "A coarse-grained polymer model for studying the glass transition" [J. Chem. Phys. 150, 091101 (2019)]

scientific article published on 01 April 2019

Erratum: "Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties" [J. Chem. Phys. 142, 195101 (2015)].

scientific article published in January 2017

Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations

scientific article published on 14 January 2020

Flow boundary conditions for chain-end adsorbing polymer blends

scientific article published on 01 September 2005

Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method

scientific article published on 24 March 2018

Free-energy landscape of polymer-crystal polymorphism

scientific article published on 01 October 2020

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations

scientific article

From a melt of rings to chromosome territories: the role of topological constraints in genome folding.

scientific article published on 28 January 2014

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

scientific article published in December 2017

Functional Macromolecular Systems: Kinetic Pathways to Obtain Tailored Structures

Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT

scientific article published on 22 January 2019

Glass Transition of Disentangled and Entangled Polymer Melts: Single-Chain-Nanoparticles Approach

scientific article published on 20 August 2020

Hamiltonian adaptive resolution simulation for molecular liquids.

scientific article published on 5 March 2013

Hierarchical modelling of polystyrene melts: from soft blobs to atomistic resolution

scientific article published on 01 January 2019

How does poly(N-isopropylacrylamide) trigger phase separation in aqueous alcohol?

Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation

scientific article published on 11 September 2006

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force.

scientific article published in September 2017

Interfacial Properties of Active-Passive Polymer Mixtures

scientific article published on 10 July 2018

Investigating the Conformational Ensembles of Intrinsically-Disordered Proteins With a Simple Physics-Based Model

scientific article published on 28 April 2020

Kinetics of the shear-induced isotropic-to-lamellar transition of an amphiphilic model system: a nonequilibrium molecular dynamics simulation study

scientific article published on 01 August 2007

Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.

scientific article published on 3 February 2012

Ligand-protein interactions in lysozyme investigated through a dual-resolution model

scientific article published on 11 June 2020

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

scientific article published on 01 April 2006

Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations.

scientific article published on November 2016

Microscopic reweighting for nonequilibrium steady-state dynamics

scientific article published on 01 December 2019

Modeling diffusive dynamics in adaptive resolution simulation of liquid water

scientific article published on 01 January 2008

Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics

scientific article published on 01 May 2011

Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. II. Dynamics

scientific article published on 01 May 2011

Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids

scientific article published in Physical Review Letters

Monte-carlo method for simulations of ring polymers in the melt

scientific article published on 23 December 2008

Multiscale modeling of soft matter: scaling of dynamics

scientific article published on 05 April 2011

Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond ⬇️

scientific article published on January 26, 2011

Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse‐grained models ⬇️

scientific article published on 01 February 2012

Multiscale simulation of soft matter systems

scientific article published on January 2010

Multiscale simulation of soft matter: from scale bridging to adaptive resolution

scientific article published on January 2008

Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors

Nonequilibrium molecular dynamics simulation of shear-induced alignment of amphiphilic model systems

scientific article published on 18 December 2002

Novel Simulation Approaches for Polymeric and Soft Matter Systems

Nuclear Quantum Effects in Water: A Multiscale Study

scientific article published on 23 January 2014

Poly(N-isopropylacrylamide) Microgels under Alcoholic Intoxication: When a LCST Polymer Shows Swelling with Increasing Temperature

Polyelectrolyte adsorption and multilayering on charged colloidal particles

Polymer collapse in miscible good solvents is a generic phenomenon driven by preferential adsorption

scientific article

Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations

Precision Anisotropic Brush Polymers by Sequence Controlled Chemistry

scientific article published on 26 December 2019

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

scientific article published on 23 July 2012

Primitive Path Analysis and Stress Distribution in Highly Strained Macromolecules.

scientific article

Protein-Backbone Thermodynamics across the Membrane Interface.

scientific article

Relating side chain organization of PNIPAm with its conformation in aqueous methanol

scientific article published on 07 September 2016

Relative resolution: A hybrid formalism for fluid mixtures

scientific article published on 01 December 2015

Reply to the 'Comment on "Relating side chain organization of PNIPAm with its conformation in aqueous methanol"' by A. Pica and G. Graziano, Soft Matter, 2017, 13, DOI: 10.1039/C7SM01065F.

scientific article published on 23 October 2017

Reply to the 'Comment on "Relating side chain organization of PNIPAm with its conformation in aqueous methanol"' by N. van der Vegt and F. Rodriguez-Ropero, Soft Matter, 2017, 13, DOI: 10.1039/C6SM02139E.

scientific article published on 6 March 2017

Research Update: Computational materials discovery in soft matter

Response to "Comment on 'Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics"' [J. Chem. Phys. 139, 217101 (2013)]

scientific article published on 01 December 2013

Rheology and microscopic topology of entangled polymeric liquids

scientific article published on 01 February 2004

Rheology of ring polymer melts: from linear contaminants to ring-linear blends

scientific article published on 18 January 2012

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

scientific article published on 27 November 2017

Sequence transferable coarse-grained model of amphiphilic copolymers.

scientific article published on August 2017

Simulation approaches to soft matter: Generic statistical properties vs. chemical details

Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables

scientific article published on 27 June 2012

Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales

scientific article published in September 2017

Small Activity Differences Drive Phase Separation in Active-Passive Polymer Mixtures ⬇️

scientific article published in March 2017

Solvated poly-(phenylene vinylene) derivatives: conformational structure and aggregation behavior

Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids

scientific article published on 20 June 2018

Static and dynamic properties of large polymer melts in equilibrium ⬇️

scientific article published on April 2016

Statistical Mechanics of Double-Stranded Semiflexible Polymers

scientific article published in Physical Review Letters

Statistics of polymer rings in the melt: a numerical simulation study

scientific article published on 01 July 2009

Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences

scientific article published on 01 October 2019

Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS

scientific article published on 03 February 2012

Structure-based coarse-graining in liquid slabs

scientific article published on 01 August 2012

Structure–charge mobility relation for hexabenzocoronene derivatives

article

Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency

scientific article published on 01 November 2018

Swelling of polyelectrolyte networks

scientific article published on 01 April 2005

Synthesis of Peptide-Functionalized Poly(bis-sulfone) Copolymers Regulating HIV-1 Entry and Cancer Stem Cell Migration

article

Systematic comparison of model polymer nanocomposite mechanics

article

The Swelling Behavior of Charged Hydrogels

Threading of Unconcatenated Ring Polymers at High Concentrations: Double-Folded vs Time-Equilibrated Structures

scientific article published on 22 January 2019

Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics

scientific article

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

article

Tunable generic model for fluid bilayer membranes

scientific article published on 26 July 2005

Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues

scientific article published in June 2017

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

scientific article published on 09 November 2009

Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures?

scientific article published on 10 March 2020

Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol? ⬇️

scientific article published in November 2015

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