Multiscale simulation of soft matter systems

Christine Peter and Kurt Kremer

Faraday Discuss., 2010, 144, 9
DOI: 10.1039/B919800H

Multiscale modeling of soft matter: scaling of dynamics

Dominik Fritz, Konstantin Koschke, Vagelis A. Harmandaris, Nico F. A. van der Vegt and Kurt Kremer

Phys. Chem. Chem. Phys., 2011, 13, 10412
DOI: 10.1039/c1cp20247b

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter

Steven O. Nielsen, Rosa E. Bulo, Preston B. Moore and Bernd Ensing

Phys. Chem. Chem. Phys., 2010, 12, 12401
DOI: 10.1039/c004111d

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

Marcus Böckmann, Dominik Marx, Christine Peter, Luigi Delle Site, Kurt Kremer and Nikos L. Doltsinis

Phys. Chem. Chem. Phys., 2011, 13, 7604
DOI: 10.1039/c0cp01661f

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

Christoph Junghans, Matej Praprotnik and Kurt Kremer

Soft Matter, 2008, 4, 156
DOI: 10.1039/B713568H

A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion

Karen Johnston, Risto M. Nieminen and Kurt Kremer

Soft Matter, 2011, 7, 6457
DOI: 10.1039/c1sm05410d

Hierarchical modelling of polystyrene surfaces

Valentina Marcon, Dominik Fritz and Nico F. A. van der Vegt

Soft Matter, 2012, 8, 5585
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Hierarchical modelling of polystyrene melts: from soft blobs to atomistic resolution

Guojie Zhang, Anthony Chazirakis, Vagelis A. Harmandaris, Torsten Stuehn, Kostas Ch. Daoulas and Kurt Kremer

Soft Matter, 2019, 15, 289
DOI: 10.1039/C8SM01830H

Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites

Andrzej J. Rzepiela, Martti Louhivuori, Christine Peter and Siewert J. Marrink

Phys. Chem. Chem. Phys., 2011, 13, 10437
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On developing coarse-grained models for biomolecular simulation: a review

Sereina Riniker, Jane R. Allison and Wilfred F. van Gunsteren

Phys. Chem. Chem. Phys., 2012, 14, 12423
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Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

Xiaoyu Chen, Paola Carbone, Giuseppe Santangelo, Andrea Di Matteo, Giuseppe Milano and Florian Müller-Plathe

Phys. Chem. Chem. Phys., 2009, 11, 1977
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Using graphs to quantify energetic and structural order in semicrystalline oligothiophene thin films

Ellen Van, Matthew Jones, Eric Jankowski and Olga Wodo

Mol. Syst. Des. Eng., 2018, 3, 853
DOI: 10.1039/C8ME00028J

Hierarchical modeling of polymer permeation

Dominik Fritz, Claudia R. Herbers, Kurt Kremer and Nico F. A. van der Vegt

Soft Matter, 2009, 5, 4556
DOI: 10.1039/b911713j

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

Christine Peter, Luigi Delle Site and Kurt Kremer

Soft Matter, 2008, 4, 859
DOI: 10.1039/b717324e

Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect

Qiang Xiao and Hongxia Guo

Phys. Chem. Chem. Phys., 2016, 18, 29808
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A hybrid all-atom/coarse grain model for multiscale simulations of DNA

Matías Rodrigo Machado, Pablo Daniel Dans and Sergio Pantano

Phys. Chem. Chem. Phys., 2011, 13, 18134
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Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation

Alessandra Villa, Christine Peter and Nico F. A. van der Vegt

Phys. Chem. Chem. Phys., 2009, 11, 2077
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Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

Christine Peter and Kurt Kremer

Soft Matter, 2009, 5, 4357
DOI: 10.1039/b912027k

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

Hendrik Heinz and Hadi Ramezani-Dakhel

Chem. Soc. Rev., 2016, 45, 412
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Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s

Chaofu Wu

J Mol Model, 2014, 20
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Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales

Biswaroop Mukherjee, Christine Peter and Kurt Kremer

The Journal of Chemical Physics, 2017, 147
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Adaptive resolution simulation of liquid water

Matej Praprotnik, Silvina Matysiak, Luigi Delle Site, Kurt Kremer and Cecilia Clementi

J. Phys.: Condens. Matter, 2007, 19, 292201
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Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range

Berk Hess and Nico F. A. van der Vegt

Macromolecules, 2008, 41, 7281
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Neural Upscaling from Residue-Level Protein Structure Networks to Atomistic Structures

Vy T. Duong, Elizabeth M. Diessner, Gianmarc Grazioli, Rachel W. Martin and Carter T. Butts

Biomolecules, 2021, 11, 1788
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Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy

Min Li, Bing Teng, WenCai Lu and John ZengHui Zhang

J Mol Model, 2020, 26
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Construction and Validation of All-Atom Bulk-Phase Models of Amorphous Polymers Using the TIGER2/TIGER3 Empirical Sampling Method

Xianfeng Li, N. Sanjeeva Murthy and Robert A. Latour

Macromolecules, 2011, 44, 5452
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A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation

Matej Praprotnik, Luigi Delle Site and Kurt Kremer

The Journal of Chemical Physics, 2007, 126
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Energy renormalization for coarse-graining polymers having different segmental structures

Wenjie Xia, Nitin K. Hansoge, Wen-Sheng Xu, Frederick R. Phelan, Sinan Keten and Jack F. Douglas

Sci. Adv., 2019, 5
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Microscopic mechanisms of diffusion of higher alkanes

N. D. Kondratyuk, G. E. Norman and V. V. Stegailov

Polym. Sci. Ser. A, 2016, 58, 825
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Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

Chandrani Pramanik, Dhriti Nepal, Michael Nathanson, Jacob R. Gissinger, Amanda Garley, Rajiv J. Berry, Amir Davijani, Satish Kumar and Hendrik Heinz

Composites Science and Technology, 2018, 166, 86
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Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

Dominik Fritz, Vagelis A. Harmandaris, Kurt Kremer and Nico F. A. van der Vegt

Macromolecules, 2009, 42, 7579
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Multi-scale simulations for predicting material properties of a cross-linked polymer

Gokhan Kacar, Elias A.J.F. Peters and Gijsbertus de With

Computational Materials Science, 2015, 102, 68
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Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology

J T Padding and W J Briels

J. Phys.: Condens. Matter, 2011, 23, 233101
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Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

Tsjerk A. Wassenaar, Kristyna Pluhackova, Rainer A. Böckmann, Siewert J. Marrink and D. Peter Tieleman

J. Chem. Theory Comput., 2014, 10, 676
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Ethylbenzene Diffusion in Polystyrene: United Atom Atomistic/Coarse Grained Simulations and Experiments

V. A. Harmandaris, N. P. Adhikari, N. F. A. van der Vegt, K. Kremer, B. A. Mann, R. Voelkel, H. Weiss and CheeChin Liew

Macromolecules, 2007, 40, 7026
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Assembly of Lipids and Proteins into Lipoprotein Particles

Amy Y. Shih, Anton Arkhipov, Lydia Freddolino, Stephen G. Sligar and Klaus Schulten

J. Phys. Chem. B, 2007, 111, 11095
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Challenges in Multiscale Modeling of Polymer Dynamics

Ying Li, Brendan Abberton, Martin Kröger and Wing Liu

Polymers, 2013, 5, 751
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Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature

Amanda Garley, Pedro J. Arias-Monje, Samuel E. Hoff, Marcus Sharp, Satish Kumar and Hendrik Heinz

J. Phys. Chem. C, 2020, 124, 25632
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Adaptive resolution simulations of biomolecular systems

Julija Zavadlav, Staš Bevc and Matej Praprotnik

Eur Biophys J, 2017, 46, 821
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Computer simulation of particles with position-dependent mass

Raffaello Potestio

Eur. Phys. J. B, 2014, 87
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Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology

Matthew L. Jones and Eric Jankowski

Molecular Simulation, 2017, 43, 756
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Coarse-grained modelling out of equilibrium

Tanja Schilling

Physics Reports, 2022, 972, 1
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Nanosecond-time-scale reversibility of dilation induced by carbon dioxide sorption in glassy polymer membranes

Sylvie Neyertz and David Brown

Journal of Membrane Science, 2016, 520, 385
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A Review of Multiscale Computational Methods in Polymeric Materials

Ali Gooneie, Stephan Schuschnigg and Clemens Holzer

Polymers, 2017, 9, 16
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Effects and limitations of a nucleobase-driven backmapping procedure for nucleic acids using steered molecular dynamics

Simón Poblete, Sandro Bottaro and Giovanni Bussi

Biochemical and Biophysical Research Communications, 2018, 498, 352
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The effect of structural isomerism on carbon dioxide sorption and plasticization at the interface of a glassy polymer membrane

Sylvie Neyertz and David Brown

Journal of Membrane Science, 2014, 460, 213
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The Perfect Glass Paradigm: Disordered Hyperuniform Glasses Down to Absolute Zero

G. Zhang, F. H. Stillinger and S. Torquato

Sci Rep, 2016, 6
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Adversarial reverse mapping of equilibrated condensed-phase molecular structures

Marc Stieffenhofer, Michael Wand and Tristan Bereau

Mach. Learn.: Sci. Technol., 2020, 1, 045014
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From Mesoscale Back to Atomistic Models: A Fast Reverse-Mapping Procedure for Vinyl Polymer Chains

Giuseppe Santangelo, Andrea Di Matteo, Florian Müller-Plathe and Giuseppe Milano

J. Phys. Chem. B, 2007, 111, 2765
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Simulation studies of soft matter: generic statistical properties and chemical details

K. Kremer

Eur. Phys. J. B, 2008, 64, 525
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Tutorial: Molecular Dynamics Simulations of Microstructure and Transport Phenomena in Glassy Polymers

Sylvie Neyertz

Soft Materials, 2007, 4, 15
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Reconstruction of atomistic details from coarse‐grained structures

Andrzej J. Rzepiela, Lars V. Schäfer, Nicolae Goga, H. Jelger Risselada, Alex H. De Vries and Siewert J. Marrink

J Comput Chem, 2010, 31, 1333
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From coarse‐grain to all‐atom: Toward multiscale analysis of protein landscapes

Allison P. Heath, Lydia E. Kavraki and Cecilia Clementi

Proteins, 2007, 68, 646
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Coarse-Grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)

Qifei Wang, David J. Keffer, Donald M. Nicholson and J. Brock Thomas

Macromolecules, 2010, 43, 10722
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Flexible Boundaries for Multiresolution Solvation: An Algorithm for Spatial Multiscaling in Molecular Dynamics Simulations

Oliwia M. Szklarczyk, Noah S. Bieler, Philippe H. Hünenberger and Wilfred F. van Gunsteren

J. Chem. Theory Comput., 2015, 11, 5447
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Accelerated Simulations of Molecular Systems through Learning of Effective Dynamics

Pantelis R. Vlachas, Julija Zavadlav, Matej Praprotnik and Petros Koumoutsakos

J. Chem. Theory Comput., 2022, 18, 538
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A systematic procedure to build a relaxed dense-phase atomistic representation of a complex amorphous polymer using a coarse-grained modeling approach

Xianfeng Li and Robert A. Latour

Polymer, 2009, 50, 4139
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A coarse-grain model for entangled polyethylene melts and polyethylene crystallization

Kyle Wm. Hall, Timothy W. Sirk, Michael L. Klein and Wataru Shinoda

The Journal of Chemical Physics, 2019, 150
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Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

Chandrani Pramanik, Tariq Jamil, Jacob R. Gissinger, Darice Guittet, Pedro J. Arias‐Monje, Satish Kumar and Hendrik Heinz

Adv Funct Materials, 2019, 29
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Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 Sampling

Thomas Kunze, Christian Dreßler, Christian Lauer, Wolfgang Paul and Daniel Sebastiani

ChemPhysChem, 2024, 25
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Coarse-grained simulation of molecular ordering in polylactic blends under uniaxial strain

Mikhail K. Glagolev and Valentina V. Vasilevskaya

Polymer, 2020, 190, 122232
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Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

C. Wu

Macro Theory & Simulations, 2018, 27
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Functional Macromolecular Systems: Kinetic Pathways to Obtain Tailored Structures

Volker Abetz, Kurt Kremer, Marcus Müller and Günter Reiter

Macro Chemistry & Physics, 2019, 220
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Coarse-grained molecular dynamics simulation on strain-hardening and fracture behaviors of polycarbonate: Effect of polydispersity and spatial distribution

Tatchaphon Leelaprachakul, Atsushi Kubo and Yoshitaka Umeno

J Polym Res, 2023, 30
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Backmapping from Multiresolution Coarse-Grained Models to Atomic Structures of Large Biomolecules by Restrained Molecular Dynamics Simulations Using Bayesian Inference

Junhui Peng, Chuang Yuan, Rongsheng Ma and Zhiyong Zhang

J. Chem. Theory Comput., 2019, 15, 3344
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Coarse-Grained Simulation Studies of Peptide-Induced Pore Formation

Gregoria Illya and Markus Deserno

Biophysical Journal, 2008, 95, 4163
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Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations

V. A. Harmandaris, N. P. Adhikari, N. F. A. van der Vegt and K. Kremer

Macromolecules, 2006, 39, 6708
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Chain packing in polycarbonate glasses

Dirk Stueber, Tsyr-Yan Yu, Berk Hess, Kurt Kremer, Robert D. O’Connor and Jacob Schaefer

The Journal of Chemical Physics, 2010, 132
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Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations

An-Tsung Kuo, Yusuke Miyazaki, Changwoon Jang, Tatsuya Miyajima, Shingo Urata, Steven O. Nielsen, Susumu Okazaki and Wataru Shinoda

Polymer, 2019, 181, 121766
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Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds

Hossein Ali Karimi-Varzaneh, Paola Carbone and Florian Müller-Plathe

The Journal of Chemical Physics, 2008, 129
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Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution

Kirill Shmilovich, Marc Stieffenhofer, Nicholas E. Charron and Moritz Hoffmann

J. Phys. Chem. A, 2022, 126, 9124
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Construction of master yield stress curves for polycarbonate: A coarse-grained molecular dynamics study

Atsushi Kubo, Jan-Michael Albina and Yoshitaka Umeno

Polymer, 2019, 177, 84
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Multi‐Resolution Simulation of Biomolecular Systems: A Review of Methodological Issues

Katharina Meier, Alexandra Choutko, Jozica Dolenc, Andreas P. Eichenberger, Sereina Riniker and Wilfred F. van Gunsteren

Angew Chem Int Ed, 2013, 52, 2820
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Molecular systems with open boundaries: Theory and simulation

Luigi Delle Site and Matej Praprotnik

Physics Reports, 2017, 693, 1
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Recent advances in machine learning and coarse-grained potentials for biomolecular simulations

Adolfo B. Poma, Alejandra Hinostroza Caldas, Luis F. Cofas-Vargas, Michael S. Jones, Andrew L. Ferguson and Leonardo Medrano Sandonas

Biophysical Journal, 2025
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Molecular Dynamics Simulations of Oxygen Transport through a Fully Atomistic Polyimide Membrane

Sylvie Neyertz and David Brown

Macromolecules, 2008, 41, 2711
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DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces

Michael S. Jones, Kirill Shmilovich and Andrew L. Ferguson

J. Chem. Theory Comput., 2023, 19, 7908
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Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids

Steven O. Nielsen, Preston B. Moore and Bernd Ensing

Phys. Rev. Lett., 2010, 105
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Structure of Hydrated Poly(d,l-lactic acid) Studied with X-ray Diffraction and Molecular Simulation Methods

Xianfeng Li, N. Sanjeeva Murthy and Robert A. Latour

Macromolecules, 2012, 45, 4896
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A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions

Aymeric Naômé, Aatto Laaksonen and Daniel P. Vercauteren

J. Chem. Theory Comput., 2015, 11, 2813
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Construction of full-atomistic polymer amorphous structures using reverse-mapping from Kremer–Grest models

Hiroya Nitta, Taku Ozawa and Kenji Yasuoka

The Journal of Chemical Physics, 2023, 159
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STOCK: Structure mapper and online coarse-graining kit for molecular simulations

Staš Bevc, Christoph Junghans and Matej Praprotnik

J. Comput. Chem., 2015, 36, 467
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Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme

Alžbeta Kubincová, Sereina Riniker and Philippe H. Hünenberger

The Journal of Chemical Physics, 2021, 155
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Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Niki Vergadou and Doros N. Theodorou

Membranes, 2019, 9, 98
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Biomolekulare Simulationen mit mehreren Auflösungsniveaus: ein Überblick über methodische Aspekte

Katharina Meier, Alexandra Choutko, Jozica Dolenc, Andreas P. Eichenberger, Sereina Riniker and Wilfred F. van Gunsteren

Angewandte Chemie, 2013, 125, 2888
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Comparison Between Coarse‐Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene

Vagelis A. Harmandaris, Dirk Reith, Nico F. A. van der Vegt and Kurt Kremer

Macro Chemistry & Physics, 2007, 208, 2109
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Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function

Won Bo Lee and Kurt Kremer

Macromolecules, 2009, 42, 6270
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Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

Marc Stieffenhofer, Tristan Bereau and Michael Wand

APL Materials, 2021, 9
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Coarse-graining in simulations of multicomponent polymer systems

Vaidyanathan Sethuraman, Bryan H. Nguyen and Venkat Ganesan

The Journal of Chemical Physics, 2014, 141
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A multiscale scheme for simulating polymer Tg

Chaofu Wu

J Mol Model, 2018, 24
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A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups

Azadeh Ghanbari, Michael C. Böhm and Florian Müller-Plathe

Macromolecules, 2011, 44, 5520
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Chemically specific coarse‐graining of polymers: Methods and prospects

Satyen Dhamankar and Michael A. Webb

Journal of Polymer Science, 2021, 59, 2613
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Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane

Sylvie Neyertz and David Brown

Macromolecules, 2013, 46, 2433
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Biomembranes in atomistic and coarse-grained simulations

Kristyna Pluhackova and Rainer A. Böckmann

J. Phys.: Condens. Matter, 2015, 27, 323103
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Scalability of Coarse‐Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates

Chandan Kumar Choudhury, Paola Carbone and Sudip Roy

Macro Theory & Simulations, 2016, 25, 274
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A coarse-grained model for polyethylene glycol polymer

Qifei Wang, David J. Keffer and Donald M. Nicholson

The Journal of Chemical Physics, 2011, 135
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Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system

Sereina Riniker and Wilfred F. van Gunsteren

The Journal of Chemical Physics, 2012, 137
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Mesoscopic Membrane Physics: Concepts, Simulations, and Selected Applications

Markus Deserno

Macromol. Rapid Commun., 2009, 30, 752
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Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance

Nikos Ch. Karayiannis and Martin Kröger

IJMS, 2009, 10, 5054
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Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale

Ralf Everaers, Hossein Ali Karimi-Varzaneh, Frank Fleck, Nils Hojdis and Carsten Svaneborg

Macromolecules, 2020, 53, 1901
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Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel

Xianfeng Li, N. Sanjeeva Murthy, Matthew L. Becker and Robert A. Latour

Biointerphases, 2016, 11
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Multiscale equilibration of highly entangled isotropic model polymer melts

Carsten Svaneborg and Ralf Everaers

The Journal of Chemical Physics, 2023, 158
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Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales

Kyle Wm. Hall, Simona Percec and Michael L. Klein

The Journal of Chemical Physics, 2019, 150
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Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

Matej Praprotnik, Luigi Delle Site and Kurt Kremer

Annu. Rev. Phys. Chem., 2008, 59, 545
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Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)

Chunxia Chen, Praveen Depa, Janna K. Maranas and Victoria Garcia Sakai

The Journal of Chemical Physics, 2008, 128
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Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

Karol Palczynski, Andreas Wilke, Manfred Paeschke and Joachim Dzubiella

Phys. Rev. Materials, 2017, 1
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Simulation approaches to soft matter: Generic statistical properties vs. chemical details

Matej Praprotnik, Christoph Junghans, Luigi Delle Site and Kurt Kremer

Computer Physics Communications, 2008, 179, 51
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Introducing Memory in Coarse-Grained Molecular Simulations

Viktor Klippenstein, Madhusmita Tripathy, Gerhard Jung, Friederike Schmid and Nico F. A. van der Vegt

J. Phys. Chem. B, 2021, 125, 4931
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Charge Mobility of Discotic Mesophases: A Multiscale Quantum and Classical Study

James Kirkpatrick, Valentina Marcon, Jenny Nelson, Kurt Kremer and Denis Andrienko

Phys. Rev. Lett., 2007, 98
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Mixing MARTINI: Electrostatic Coupling in Hybrid Atomistic–Coarse-Grained Biomolecular Simulations

Tsjerk A. Wassenaar, Helgi I. Ingólfsson, Marten Prieß, Siewert J. Marrink and Lars V. Schäfer

J. Phys. Chem. B, 2013, 117, 3516
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Coarse-Grained Modeling of Ion-Containing Polymers

Zhenghao Zhu, Xubo Luo and Stephen J. Paddison

Chem. Rev., 2022, 122, 10710
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