Bottom-up coarse-graining: Principles and perspectives
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …
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 …
large and complex systems in an efficient and inexpensive manner due to its lowered …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
[HTML][HTML] Coarse graining molecular dynamics with graph neural networks
Coarse graining enables the investigation of molecular dynamics for larger systems and at
longer timescales than is possible at an atomic resolution. However, a coarse graining …
longer timescales than is possible at an atomic resolution. However, a coarse graining …
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 …
matter systems due to the span of spatiotemporal scales that typify their physics and …
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 …
grained (CG) models provide significant computational and conceptual advantages with …
Coarse-graining methods for computational biology
MG Saunders, GA Voth - Annual review of biophysics, 2013 - annualreviews.org
Connecting the molecular world to biology requires understanding how molecular-scale
dynamics propagate upward in scale to define the function of biological structures. To …
dynamics propagate upward in scale to define the function of biological structures. To …
[HTML][HTML] DeePCG: Constructing coarse-grained models via deep neural networks
We introduce a general framework for constructing coarse-grained potential models without
ad hoc approximations such as limiting the potential to two-and/or three-body contributions …
ad hoc approximations such as limiting the potential to two-and/or three-body contributions …
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
Coarse-grained (CG) models provide a computationally efficient method for rapidly
investigating the long time-and length-scale processes that play a critical role in many …
investigating the long time-and length-scale processes that play a critical role in many …
Systematic coarse-graining methods for soft matter simulations–a review
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 …
past decade. Several methods for systematic coarse-graining of molecular liquids and soft …