Coarse-Graining Parameterization and Multiscale Simulation of Hierarchical Systems. Part I: Theory and Model Formulation

2010 ◽  
pp. 27-48 ◽  
Keyword(s):  
Coarse Graining ◽  
Multiscale Simulation ◽  
Hierarchical Systems ◽  
Model Formulation ◽  
Theory And Model

A model for simulating deepwater oil and gas blowouts - Part I: Theory and model formulation

2003 ◽  
Vol 41 (4) ◽  
pp. 339-351 ◽  
Author(s):  
Li Zheng ◽  
Poojitha D. Yapa ◽  
Fanghui Chen
Keyword(s):  
Oil And Gas ◽  
Model Formulation ◽  
Theory And Model

Multiscale Simulation of Liquid Water Using a Four-to-One Mapping for Coarse-Graining

2013 ◽  
Vol 9 (11) ◽  
pp. 5168-5175 ◽  
Author(s):  
Anu Nagarajan ◽  
Christoph Junghans ◽  
Silvina Matysiak
Keyword(s):  
Liquid Water ◽  
Coarse Graining ◽  
Multiscale Simulation

Systematic Coarse Graining of Biomolecular and Soft-Matter Systems

MRS Bulletin ◽  
2007 ◽  
Vol 32 (11) ◽  
pp. 929-934 ◽  
Author(s):  
Gary S. Ayton ◽  
Will G. Noid ◽  
Gregory A. Voth
Keyword(s):  
High Resolution ◽  
Soft Matter ◽  
Coarse Graining ◽  
Multiscale Simulation ◽  
Atomic Scale ◽  
Coarse Grained ◽  
Statistical Mechanical ◽  
Transfer Of Information ◽  
Very High

AbstractCoarse-grained modeling is a key component in the field of multiscale simulation. Many biomolecular and otherwise complex systems require the characterization of phenomena over multiple length and time scales in order to fully resolve and understand their behavior. These different scales range from atomic to near macroscopic dimensions, and they are generally not independent of one another, but instead coupled. That is, phenomena occurring at atomic length scales have an effect at macroscopic dimensions and vice versa. Systematic transfer of information between these different scales represents a core challenge in the field of multiscale simulation. Coarse-grained modeling works at an intermediate resolution that can bridge the very high resolution (atomic) scale to the very low resolution (macroscopic) scale. As such, a significant challenge is the development of a systematic methodology whereby coarse-grained models can be derived from their high-resolution atomistic-scale counterpart. Here, a systematic theoretical and computational methodology will be described for developing coarse-grained representations of biomolecular and other soft-matter systems. At the heart of the methodology is a variational statistical mechanical algorithm that uses forcematching of atomistic molecular dynamics data to a coarse-grained representation. A theoretical analysis of the coarse-graining methodology will be presented, along with illustrative applications to membranes, peptides, and carbohydrates.

scholarly journals Coarse Graining Methodology for the Multiscale Simulation of Complex Biological Systems

2009 ◽  
Vol 96 (3) ◽  
pp. 404a ◽  
Author(s):  
Kei Moritsugu ◽  
Jeremy C. Smith ◽  
Akinori Kidera
Keyword(s):  
Biological Systems ◽  
Coarse Graining ◽  
Multiscale Simulation
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