Abstract
Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as "atomistic" and "mesoscopic". This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.
| Original language | English |
|---|---|
| Pages (from-to) | 453-463 |
| Number of pages | 11 |
| Journal | Polymer (Korea) |
| Volume | 30 |
| Issue number | 6 |
| Publication status | Published - 2006 Nov 1 |
| Externally published | Yes |
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Keywords
- Atomistic model
- Field theory
- Mesoscopic model
- Molecular simulation
- Self-assembly
ASJC Scopus subject areas
- Chemical Engineering(all)
- Polymers and Plastics
- Materials Chemistry
Cite this
Simulations of self-assembled structures in macromolecular systems : From atomistic model to mesoscopic model. / Huh, June; Jo, Won Ho.
In: Polymer (Korea), Vol. 30, No. 6, 01.11.2006, p. 453-463.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Simulations of self-assembled structures in macromolecular systems
T2 - From atomistic model to mesoscopic model
AU - Huh, June
AU - Jo, Won Ho
PY - 2006/11/1
Y1 - 2006/11/1
N2 - Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as "atomistic" and "mesoscopic". This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.
AB - Molecular simulation is an exceptionally useful method for predicting self-assembled structures in various macromolecular systems, enlightening the origins of many interesting molecular events such as protein folding, polymer micellization, and ordering of molten block copolymer. The length scales of those events ranges widely from sub-nanometer scale to micron-scale or to even larger, which is the main obstacle to simulate all the events in an ab initio principle. In order to detour this major obstacle in the molecular simulation approach, a molecular model can be rebuilt by sacrificing some unimportant molecular details, based on two different perspectives with respect to the resolution of model. These two perspectives are generally referred to as "atomistic" and "mesoscopic". This paper reviews various simulation methods for macromolecular self-assembly in both atomistic and mesoscopic perspectives.
KW - Atomistic model
KW - Field theory
KW - Mesoscopic model
KW - Molecular simulation
KW - Self-assembly
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UR - http://www.scopus.com/inward/citedby.url?scp=34247183247&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:34247183247
VL - 30
SP - 453
EP - 463
JO - Polymer (Korea)
JF - Polymer (Korea)
SN - 0379-153X
IS - 6
ER -