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 …
A review of advancements in coarse-grained molecular dynamics simulations
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 …
large and complex systems in an efficient and inexpensive manner due to its lowered …
Plastics and sustainability in the same breath: Machine learning-assisted optimization of coarse-grained models for polyvinyl chloride as a common polymer in the …
H Ghasemi, H Yazdani - Resources, Conservation and Recycling, 2022 - Elsevier
The fast-growing construction industry has a vast potential to rise to the plastics challenge by
using them in both primary and recycled forms as a sustainable solution to some challenges …
using them in both primary and recycled forms as a sustainable solution to some challenges …
SAFT-γ Force Field for the simulation of molecular fluids. 5. Hetero-group coarse-grained models of linear alkanes and the importance of intramolecular interactions
S Rahman, O Lobanova… - The Journal of …, 2018 - ACS Publications
The SAFT-γ Mie group-contribution equation of state [Papaioannou J. Chem. Phys. 2014,
140, 054107] is used to develop a transferable coarse-grained (CG) force-field suitable for …
140, 054107] is used to develop a transferable coarse-grained (CG) force-field suitable for …
Machine-learning enabled new insights into the coil-to-globule transition of thermosensitive polymers using a coarse-grained model
We present a computational framework that integrates coarse-grained (CG) molecular
dynamics (MD) simulations and a data-driven machine-learning (ML) method to gain …
dynamics (MD) simulations and a data-driven machine-learning (ML) method to gain …
[HTML][HTML] Evidence of information limitations in coarse-grained models
Develo** 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 …
Machine-learning based stacked ensemble model for accurate analysis of molecular dynamics simulations
Accurate, faster, and on-the-fly analysis of the molecular dynamics (MD) simulations
trajectory becomes very critical during the discovery of new materials or while develo** …
trajectory becomes very critical during the discovery of new materials or while develo** …
Effects of charge asymmetry on the liquid–liquid phase separation of polyampholytes and their condensate properties
Liquid–liquid phase separation (LLPS) is the mechanism underlying the formation of bio-
molecular condensates which are important compartments regulating intra-and extra …
molecular condensates which are important compartments regulating intra-and extra …
Branching in molecular structure enhancement of solubility in CO2
K Kobayashi, A Firoozabadi - PNAS nexus, 2023 - academic.oup.com
Most compounds of some 1,000 amu molecular weight (MW) and higher are poorly soluble
in carbon dioxide (CO2). Only at very high pressure, there may be mild solubility. This limits …
in carbon dioxide (CO2). Only at very high pressure, there may be mild solubility. This limits …
Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures
The performance of three methods for develo** new coarse-grained models for molecular
simulation is critically assessed. Two bottom-up approaches are employed: iterative …
simulation is critically assessed. Two bottom-up approaches are employed: iterative …