Perspective: Advances, challenges, and insight for predictive coarse-grained models

WG Noid - The Journal of Physical Chemistry B, 2023 - ACS Publications
By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

A review of advancements in coarse-grained molecular dynamics simulations

SY Joshi, SA Deshmukh - Molecular Simulation, 2021 - Taylor & Francis
Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Modeling and simulations of polymers: a roadmap

TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Perspective: Coarse-grained models for biomolecular systems

WG Noid - The Journal of chemical physics, 2013 - pubs.aip.org
By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

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 …

Coarse-grained modelling out of equilibrium

T Schilling - Physics Reports, 2022 - Elsevier
Abstract Active matter, responsive (“smart”) materials and materials under time-dependent
load are systems out of thermal equilibrium. To construct coarse-grained models for such …

[책][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 …

Molecular factors controlling the isomerization of azobenzenes in the cavity of a flexible coordination cage

L Pesce, C Perego, AB Grommet, R Klajn… - Journal of the …, 2020 - ACS Publications
Photoswitchable molecules are employed for many applications, from the development of
active materials to the design of stimuli-responsive molecular systems and light-powered …