Bottom-up coarse-graining: Principles and perspectives

J Jin, AJ Pak, AEP Durumeric, TD Loose… - Journal of chemical …, 2022 - ACS Publications
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

Chemically specific coarse‐graining of polymers: Methods and prospects

S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Introducing memory in coarse-grained molecular simulations

V Klippenstein, M Tripathy, G Jung… - The Journal of …, 2021 - ACS Publications
Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …

Systematic coarse-graining methods for soft matter simulations–a review

E Brini, EA Algaer, P Ganguly, C Li… - Soft Matter, 2013 - pubs.rsc.org
Multiscale modelling of soft matter is an emerging field that has made rapid progress in the
past decade. Several methods for systematic coarse-graining of molecular liquids and soft …

Versatile object-oriented toolkit for coarse-graining applications

V Ruhle, C Junghans, A Lukyanov… - Journal of chemical …, 2009 - ACS Publications
Coarse-graining is a systematic way of reducing the number of degrees of freedom
representing a system of interest. Several coarse-graining techniques have so far been …

Kremer–Grest models for commodity polymer melts: Linking theory, experiment, and simulation at the Kuhn scale

R Everaers, HA Karimi-Varzaneh, F Fleck… - …, 2020 - ACS Publications
The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …

[图书][B] Coarse-graining of condensed phase and biomolecular systems

GA Voth - 2008 - taylorfrancis.com
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Multiscale simulation of soft matter systems–from the atomistic to the coarse-grained level and back

C Peter, K Kremer - Soft Matter, 2009 - pubs.rsc.org
Many physical phenomena and properties of soft matter systems such as synthetic or
biological materials are governed by interactions and processes on a wide range of length …

A review of multiscale computational methods in polymeric materials

A Gooneie, S Schuschnigg, C Holzer - Polymers, 2017 - mdpi.com
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

Understanding and modeling polymers: The challenge of multiple scales

F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …