고분자 자기조립 구조의 전산 모사: 원자 모델로부터 메조 스케일 모델까지

허준; 조원호; June Huh; Won Ho Jo

Polymer(Korea), Vol.30, No.6, 453-463, November, 2006

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고분자 자기조립 구조의 전산 모사: 원자 모델로부터 메조 스케일 모델까지

Simulations of Self-Assembled Structures in Macromolecular Systems: from Atomistic Model to Mesoscopic Model

허준, 조원호 ^†

서울대학교 재료공학부 및 고차구조형 유기산업재료 연구센터

June Huh, and Won Ho Jo^†

Hyperstructured Organic Materials Research Center and School of Materials Science and Engineering, Seoul National University, Seoul 151-742, Korea

E-mail:

초록

분자 모델에 의한 전산 모사는 단백질 접힘, 미셀화, 블록공중합체의 규칙구조화 등 다양한 고분자 계의 자기조립 현상을 예측하거나 그 조립 메커니즘을 밝히는 데 특별히 유용한 연구방법이다. 자기조립 현상은 분자 수, 분자 크기 등, 계의 속성에 따라 나노미터 이하의 현상으로부터 마이크론이나 그 이상의 길이 스케일의 현상까지 조립 구조의 길이 스케일이 매우 광범위하기 때문에 다양한 계의 모든 조립 현상을 양자역학적 방법과 같은 궁극의 근본원칙에 의해 모사하는 것은 현실적인 시간 내에서 불가능하다. 이러한 문제들을 해결하기 위해 계를 기술하는 과정에서 필요 이상으로 세밀한 표현을 생략하여 모델을 다른 관점에서 재구성하는 방법이 있는데 재구성된 모델은 그 관점에 따라 크게 "원자 수준"의 모델과 "메조 스케일 수준"의 모델로 분류할 수 있다. 본 총론에서는 고분자 자기조립 현상과 관련하여 이 두 가지 관점에 따른 모델과 모사 방법들에 대해 살펴보고자 한다.

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.

Keywords:self-assembly;molecular simulation;atomistic model;mesoscopic model;field theory

[References]

Chaikin PM, Lubensky TC, Principles of Condensed Matter Physics, Cambridge University Press, Cambridge, England (1995)
Gennes PG, Scaling Concept in Polymer Physics, Cornell University Press, Ithaca (1979)
Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M, J. Comput. Chem., 4, 187 (1983)
MacKerell A, J. Phys. Chem. B, 102, 3586 (1998)
Duan Y, Wu C, Chowdhury S, Lee MC, Xiong G, Zhang W, Yang R, Cieplak P, Luo R, Lee T, Caldwell J, Wang J, Kollman P, J. Comput. Chem., 24, 1999 (2003)
Jorgensen WL, Maxwell DS, Tiradorives J, J. Am. Chem. Soc., 118(45), 11225 (1996)
Allinger NL, Yuh YH, Lii JH, J. Am. Chem. Soc., 111, 8551 (1989)
Kim SH, Jo WH, J. Korean Ind. Eng. Chem., 11(7), 697 (2000)
Allen MP, Tildesley DJ, Computer Simulation of Liquids, Oxford University Press, New York (1987)
Frenkel D, Smit B, Understanding Molecular Simulation, Academic Press, New York (1996)
Schlick T, Molecular Modeling and Simulation, Springer, New York (2002)
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J. Chem. Phys., 21, 1087 (1953)
Choi HS, Huh J, Jo WH, Biophys. J., 85, 1492 (2003)
van Gunsteren WF, Berendsen HJC, Angew. Chem.-Int. Edit., 29, 992 (1990)
Doi M, Edward SF, The Theory of Polymer Dynamics, Oxford University Press, New York (1986)
Verdier PH, Stockmayer WH, J. Chem. Phys., 36, 227 (1962)
Wall FT, Mandel F, J. Chem. Phys., 63, 4592 (1975)
Deutsch HP, Binder K, J. Chem. Phys., 94, 2294 (1991)
Shaffer JS, J. Chem. Phys., 101(5), 4205 (1994)
Fredrickson GH, Ganesan V, Drolet F, Macromolecules, 35(1), 16 (2002)
Fredrickson GH, The Equilibrium Theory of Inhomogeneous Polymers, Oxford University Press, New York (2006)
Edward SF, Proc. Phys. Soc., 85, 613 (1965)
Gennes PF, Rep. Prog. Phys., 32, 187 (1969)
Matsen MW, Schick M, Phys. Rev. Lett., 72, 2660 (1994)
Matsen MW, Bates FS, Macromolecules, 29(4), 1091 (1996)
Drolet F, Fredrickson GH, Phys. Rev. Lett., 83, 4317 (1999)
Huh J, Jo WH, unpublished results
Fraaije JGEM, J. Chem. Phys., 99, 9202 (1993)
Qi S, Wang ZG, Phys. Rev. Lett., 76, 1679 (1996)
Kim KH, Huh J, Jo WH, Macromolecules, 37, 16 (2004)
Huh J, Ahn CH, Jo WH, Bright JN, Williams DRM, Macromolecules, 38(7), 2974 (2005)

[Referenced By]

[Related Articles]

[1] Chaikin PM, Lubensky TC, Principles of Condensed Matter Physics, Cambridge University Press, Cambridge, England (1995)

[2] Gennes PG, Scaling Concept in Polymer Physics, Cornell University Press, Ithaca (1979)

[3] Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M, J. Comput. Chem., 4, 187 (1983)

[4] MacKerell A, J. Phys. Chem. B, 102, 3586 (1998)

[5] Duan Y, Wu C, Chowdhury S, Lee MC, Xiong G, Zhang W, Yang R, Cieplak P, Luo R, Lee T, Caldwell J, Wang J, Kollman P, J. Comput. Chem., 24, 1999 (2003)

[6] Jorgensen WL, Maxwell DS, Tiradorives J, J. Am. Chem. Soc., 118(45), 11225 (1996)

[7] Allinger NL, Yuh YH, Lii JH, J. Am. Chem. Soc., 111, 8551 (1989)

[8] Kim SH, Jo WH, J. Korean Ind. Eng. Chem., 11(7), 697 (2000)

[9] Allen MP, Tildesley DJ, Computer Simulation of Liquids, Oxford University Press, New York (1987)

[10] Frenkel D, Smit B, Understanding Molecular Simulation, Academic Press, New York (1996)

[11] Schlick T, Molecular Modeling and Simulation, Springer, New York (2002)

[12] Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J. Chem. Phys., 21, 1087 (1953)

[13] Choi HS, Huh J, Jo WH, Biophys. J., 85, 1492 (2003)

[14] van Gunsteren WF, Berendsen HJC, Angew. Chem.-Int. Edit., 29, 992 (1990)

[15] Doi M, Edward SF, The Theory of Polymer Dynamics, Oxford University Press, New York (1986)

[16] Verdier PH, Stockmayer WH, J. Chem. Phys., 36, 227 (1962)

[17] Wall FT, Mandel F, J. Chem. Phys., 63, 4592 (1975)

[18] Deutsch HP, Binder K, J. Chem. Phys., 94, 2294 (1991)

[19] Shaffer JS, J. Chem. Phys., 101(5), 4205 (1994)

[20] Fredrickson GH, Ganesan V, Drolet F, Macromolecules, 35(1), 16 (2002)

[21] Fredrickson GH, The Equilibrium Theory of Inhomogeneous Polymers, Oxford University Press, New York (2006)

[22] Edward SF, Proc. Phys. Soc., 85, 613 (1965)

[23] Gennes PF, Rep. Prog. Phys., 32, 187 (1969)

[24] Matsen MW, Schick M, Phys. Rev. Lett., 72, 2660 (1994)

[25] Matsen MW, Bates FS, Macromolecules, 29(4), 1091 (1996)

[26] Drolet F, Fredrickson GH, Phys. Rev. Lett., 83, 4317 (1999)

[27] Huh J, Jo WH, unpublished results

[28] Fraaije JGEM, J. Chem. Phys., 99, 9202 (1993)

[29] Qi S, Wang ZG, Phys. Rev. Lett., 76, 1679 (1996)

[30] Kim KH, Huh J, Jo WH, Macromolecules, 37, 16 (2004)

[31] Huh J, Ahn CH, Jo WH, Bright JN, Williams DRM, Macromolecules, 38(7), 2974 (2005)