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Erschienen in:
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2012 | OriginalPaper | Buchkapitel

6. Computational Approaches and Simulation

verfasst von : Steven W. Cranford, Markus J. Buehler

Erschienen in: Biomateriomics

Verlag: Springer Netherlands

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Abstract

Computation and simulation provides a means to investigate complex materiomic systems with unparalleled control and accuracy. At the same time, a holistic description of a material system necessitates knowledge of the lowest possible scale—atomistic and molecular interactions. While quantum level resolution provides a means to understand atom-to-atom interactions, molecular interactions provides the foundation for deterministic (or predictable) mechanistic behavior. In recent years, molecular dynamics has developed into a powerful tool to investigate biological systems such as the stretching of proteins and other macromolecules. The advent of reactive molecular dynamics (wherein chemical bonds can be formed or ruptured) has extended the range of applications at the nanoscale. Being said, the limitations of full atomistic simulation (in terms of accessible time and length scales) has necessitated coarse-grain and other multiscale methods, in a bottom-up “fine-trains-coarse” paradigm. Not unlike the reduction of engineering analysis to critical components, such multiscale methods can be used to bridge each structural hierarchy, characterize performance and behavior, and successfully explore the entire materiome via simulation.

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Vorheriges Kapitel Experimental Approaches
Nächstes Kapitel Mechanical Characterization in Molecular Simulation
Fußnoten
1
We note that the computational and simulation techniques discussed herein are by no means intended to be exhaustive, presented in full depth, or canonical. Focus is particularly given to molecular dynamics approaches and coarse-grain methodologies insofar as they are relevant to biological materials. The intent is to illustrate a multiscale paradigm necessary to a materiomic perspective, and not provide a robust technical guide or resource. Interested readers are directed to the suggested readings at the end of the chapter.
 
2
This does not imply that all models are useful, merely the fact that models are more akin to a theory or piece of knowledge—abstract and nonphysical—than a tangible experimental specimen. At times “failed models” are most useful as they teach us what is missing but other models, like failed theories, are best forgotten.
 
3
They can, however, be inferred by clever modeling.
 
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Metadaten
Titel
Computational Approaches and Simulation
verfasst von
Steven W. Cranford
Markus J. Buehler
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Biomateriomics

Print ISBN: 978-94-007-1610-0

Electronic ISBN: 978-94-007-1611-7

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-1611-7_6

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