Van der Waals perspective on coarse-graining: Progress toward solving representability and transferability problems
Conspectus Low-resolution coarse-grained (CG) models provide the necessary efficiency
for simulating phenomena that are inaccessible to more detailed models. However, in order …
for simulating phenomena that are inaccessible to more detailed models. However, in order …
[HTML][HTML] A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy
Bottom-up coarse-graining methods provide systematic tools for creating simplified models
of molecular systems. However, coarse-grained (CG) models produced with such methods …
of molecular systems. However, coarse-grained (CG) models produced with such methods …
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids
NJH Dunn, WG Noid - The Journal of chemical physics, 2015 - pubs.aip.org
The present work investigates the capability of bottom-up coarse-graining (CG) methods for
accurately modeling both structural and thermodynamic properties of all-atom (AA) models …
accurately modeling both structural and thermodynamic properties of all-atom (AA) models …
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 …
computational and conceptual advantages for studying soft materials. In particular, bottom …
Rigorous Progress in Coarse-Graining
WG Noid, RJ Szukalo, KM Kidder… - Annual Review of …, 2024 - annualreviews.org
Low-resolution coarse-grained (CG) models provide remarkable computational and
conceptual advantages for simulating soft materials. In principle, bottom-up CG models can …
conceptual advantages for simulating soft materials. In principle, bottom-up CG models can …
[HTML][HTML] On the representability problem and the physical meaning of coarse-grained models
In coarse-grained (CG) models where certain fine-grained (FG, ie, atomistic resolution)
observables are not directly represented, one can nonetheless identify indirect the CG …
observables are not directly represented, one can nonetheless identify indirect the CG …
Temperature and phase transferable bottom-up coarse-grained models
Despite the high fidelity of bottom-up coarse-grained (CG) approaches to recapitulate the
structural correlations in atomistic simulations, the general use of bottom-up CG methods is …
structural correlations in atomistic simulations, the general use of bottom-up CG methods is …
[HTML][HTML] Evidence of information limitations in coarse-grained models
Developing accurate coarse-grained (CG) models is critical for addressing long time and
length scale phenomena with molecular simulations. Here, we distinguish and quantify two …
length scale phenomena with molecular simulations. Here, we distinguish and quantify two …
Systematic methods for structurally consistent coarse-grained models
WG Noid - Biomolecular Simulations: Methods and Protocols, 2013 - Springer
This chapter provides a primer on theories for coarse-grained (CG) modeling and, in
particular, reviews several systematic methods for determining effective potentials for CG …
particular, reviews several systematic methods for determining effective potentials for CG …
BOCS: Bottom-up open-source coarse-graining software
We present the BOCS toolkit as a suite of open source software tools for parametrizing
bottom-up coarse-grained (CG) models to accurately reproduce structural and …
bottom-up coarse-grained (CG) models to accurately reproduce structural and …