Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-12-01T00:58:34.661Z Has data issue: false hasContentIssue false
  • English
  • Français

Lessons from simulation regarding the control of synthetic self-assembly

Published online by Cambridge University Press:  03 March 2011

Jack F. Douglas  and
Kevin Van Workum
Jack F. Douglas*
Affiliation:
National Institute of Standards and Technology (NIST), Polymers Division, Gaithersburg, Maryland 20899
Kevin Van Workum
Affiliation:
National Institute of Standards and Technology (NIST), Polymers Division, Gaithersburg, Maryland 20899
*
a) Address all correspondence to this author. e-mail: [email protected] This paper was selected as the Outstanding Meeting Paper for the F2005 MRS Fall Meeting Symposium J Proceedings, Vol. 897E.
Get access

Abstract

We investigated the role of particle potential symmetry on self-assembly by Monte Carlo simulation with a particular view toward synthetically creating structures of prescribed form and function. First, we established a general tendency for the rotational potential symmetries of the particles to be locally preserved upon self-assembly. Specifically, we found that a dipolar particle potential, having a continuous rotational symmetry about the dipolar axis, gives rise to chain formation, while particles with multipolar potentials (e.g., square quadrupole) having discrete rotational symmetries lead to the self-assembly of “random surface” polymers preserving the rotational symmetries of the particles within these sheet structures. Surprisingly, these changes in self-assembly geometry with the particle potential symmetry are also accompanied by significant changes in the thermodynamic character and in the kinetics of the self-assembly process. Linear chain growth involves a continuous chain growth process in which the chains break and reform readily, while the growth of the two-dimensional polymers only occurs after an “initiation” or “nucleation” time that fluctuates from run to run. We show that the introduction of artificial seeds provides an effective method for controlling the structure and growth kinetics of sheet-like polymers. The significance of these distinct modes of polymerization on the functional character of self-assembly growth is illustrated by constructing an artificial centrosome structure derived from particles having continuous and discrete rotational potential symmetries.

Keywords

Biomimetic (assembly)Self-assemblySimulation
Type
Outstanding Meeting Papers
Information
Journal of Materials Research , Volume 22 , Issue 1 , January 2007 , pp. 19 - 25
Copyright
Copyright © Materials Research Society 2007

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1Klug, A.: Macromolecular order in biology, Proc. R. Soc. London Ser. A 348, 167 (1994).Google Scholar
2Oosawa, F. and Asakura, S.: Thermodynamics of the Polymerization of Protein (Academic Press, New York, 1975).Google Scholar
3Caspar, D.L.D. and Klug, A.: Physical principles in the construction of regular viruses. Cold Spring Harbor Symp. Quant. Biol. 27, 1 (1962).CrossRefGoogle ScholarPubMed
4Caspar, D.L.D.: Movement and self-control in protein assemblies: Quasi-equivalence revisited. Biophys. J. 32, 103 (1980).Google Scholar
5Makowski, L.: An unreasonable man in a quasi-equivalent world. Biophys. J. 74, 534 (1998).Google Scholar
6Klug, A.: Molecular structure: Architectural design of spherical viruses. Nature 303, 378 (1983).Google Scholar
7Johnson, J.J. and Spier, J.A.: Quasi-equivalent viruses: A paradigm for protein assemblies. J. Mol. Biol. 269, 665 (1997).CrossRefGoogle ScholarPubMed
8Chapman, M.S.: Watching one’s p’s and q’s: Promiscuity, plasticity, and quasi-equivalence in a T = 1 virus. Biophys. J. 74, 639 (1998).CrossRefGoogle Scholar
9Philp, D. and Stoddart, J.F.: Self-assembly in natural and unnatural systems. Angew. Chem., Int. Ed. Engl. 35, 1155 (1996).Google Scholar
10Moore, J.S.: Supramolecular polymers. Current Opinion Coll. Int. Sci. 4, 108 (1999).Google Scholar
11Lehn, J.M.: Supramolecular Chemistry (VCH, Weinheim, Germany, 1995).CrossRefGoogle Scholar
12Alivisatos, A.P., Johnsson, K.P., Peng, X.G., Wilson, T.E., Loweth, C.J., Bruchez, M.P., and Schultz, P.G.: Organization of ‘nanocrystal molecules’ using DNA. Nature 382, 609 (1996).CrossRefGoogle ScholarPubMed
13Jeneke, S.A. and Chen, X.L.: Self-assembly of ordered microporous materials from rod-coil block copolymers. Science 283, 372 (1999).Google Scholar
14Brunsveld, L., Folmer, B.J.B., Meijer, E.W., and Sijbesma, R.P.: Supramolecular polymers. Chem. Rev. 101, 4071 (2001).CrossRefGoogle ScholarPubMed
15de Gans, B.J., Wiegand, S., Zubarev, E.R., and Stupp, S.I.: A light scattering study of the self-assembly of dendron rod-coil molecules. J. Phys. Chem. B 106, 9730 (2002).Google Scholar
16Stupp, S.I., Son, S., Lin, H.C., and Li, L.S.: Synthesis of two-dimensional polymers. Science 259, 59 (1993).CrossRefGoogle ScholarPubMed
17Stupp, S.I., LeBonheur, V., Walker, K., Li, L.S., Huggins, K.E., Keser, M., and Amstutz, A.: Supramolecular materials: Self-organized nanostructures. Science 276, 384 (1997).Google Scholar
18Mirkin, C.A., Letsinger, R.L., Mucic, R.C., and Storhoff, J.J.: A DNA-based method for rationally assembling nanoparticles into macroscopic materials. Nature 382, 607 (1996).Google Scholar
19Schnur, J.: Lipid tubules: A paradigm for molecularly engineered structures. Science 262, 1669 (1993).CrossRefGoogle ScholarPubMed
20Ghadiri, M.R., Granja, J.R., Milligan, R.A., McRee, D.E., and Khazanovich, N.: Self-assembling organic nanotubes based on a cyclic peptide architecture. Nature 366, 324 (1993).Google Scholar
21Furhop, J.H. and Helfrich, W.: Fluid and solid fibers made of lipid molecular bilayers. Chem. Rev. 93, 1565 (1993).Google Scholar
22Lawrence, D.S., Jiang, T., and Levelt, M.: Self-assembling supramolecular complexes. Chem. Rev. 95, 2229 (1995).Google Scholar
23Crick, F.H.C. and Watson, J.D.: Structure of small viruses. Nature 177, 473 (1956).CrossRefGoogle ScholarPubMed
24Finch, J.T. and Klug, A.: Structure of poliomyelitis virus. Nature 183, 1709 (1959).CrossRefGoogle ScholarPubMed
25Bancroft, J.B.: Advances in Virus Research (Academic, New York, 1970).Google Scholar
26Rossmann, M.G. and Johnson, J.E.: Icosahedral RNA virus structure. Annu. Rev. Biochem. 58, 533 (1989).CrossRefGoogle ScholarPubMed
27Van Workum, K. and Douglas, J.F.: Equilibrium polymerization in the Stockmayer fluid as a model of supermolecular self-organization. Phys. Rev. E 71, 031502 (2005).CrossRefGoogle Scholar
28Staumbaugh, J., Van Workum, K., Douglas, J.F., and Losert, W.: Polymerization transition in two-dimensional systems of dipolar spheres. Phys. Rev. E 72, 031301 (2005).Google Scholar
29Shelley, J.C., Patey, G.N., Levesque, D., and Weis, J.J.: Liquid-vapor coexistence in fluids of dipolar hard dumbbells and spherocylinders. Phys. Rev. E 59, 3065 (1999).CrossRefGoogle Scholar
30Chen, B. and Siepmann, J.I.: Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm. J. Phys. Chem. B 105, 11275 (2001).Google Scholar
31Dudowicz, J., Freed, K.F., and Douglas, J.F.: Lattice model of equilibrium polymerization. I. Basic thermodynamic properties. J. Chem. Phys. 111, 7116 (1999).CrossRefGoogle Scholar
32Dudowicz, J., Freed, K.F., and Douglas, J.F.: Lattice model of equilibrium polymerization. II. Interplay between polymerization and phase stability. J. Chem. Phys. 112, 1002 (2000).Google Scholar
33Dudowicz, J., Freed, K.F., and Douglas, J.F.: Lattice model of equilibrium polymerization. III. Evidence for particle clustering from phase separation properties and ‘rounding’ of the dynamical clustering transition. J. Chem. Phys. 113, 434 (2000).Google Scholar
34Dudowicz, J., Freed, K.F., and Douglas, J.F.: Lattice model of equilibrium polymerization. IV. Influence of activation, chemical initiation, chain scission and fusion, and chain stiffness on polymerization and phase separation. J. Chem. Phys. 119, 12645 (2003).Google Scholar
35Staumbaugh, J.: The self-assembly of particles with multipolar interactions. Ph.D. Thesis, University of Maryland, College Park, MD (2004).Google Scholar
36Van Workum, K. and Douglas, J.F.: Schematic models of molecular self-organization. Macromol. Symp. 227, 1 (2005).CrossRefGoogle Scholar
37Van Workum, K. and Douglas, J.F.: Symmetry, equivalence, and molecular self-assembly. Phys. Rev. E 73, 031502 (2006).CrossRefGoogle ScholarPubMed
38Wolde, P.R. ten, Oxtoby, D.W., and Frenkel, D.: Coil-globule transition in gas-liquid nucleation of polar liquids. Phys. Rev. Lett. 81, 3695 (1988).CrossRefGoogle Scholar
39Dijkstra, M., Hansen, J.P., and Madden, P.A.: Gelation of a clay colloid suspension. Phys. Rev. Lett. 75, 2236 (1995).Google Scholar
40Dijkstra, M., Hansen, J.P., and Madden, P.A.: Statistical model for the structure and gelation of smectite clay suspensions. Phys. Rev. E 55, 3044 (1997).CrossRefGoogle Scholar
41Cao, Z. and Ferrone, F.A.: Homogeneous nucleation in sickle hemoglobin: Stochastic measurements with a parallel method. Biophys. J. 72, 343 (1997).CrossRefGoogle ScholarPubMed
42King, J. and Casjens, S.: Catalytic head assembling protein in virus morphogenesis. Nature 251, 112 (1974).Google Scholar
43Klug, A.: From macromolecules to biological assemblies. Angew. Chem., Int. Ed. Engl. 22, 565 (1983).Google Scholar
44Fygenson, D.K., Braun, E., and Libchaber, A.: Phase diagram of microtubules. Phys. Rev. E 50, 1579 (1994).CrossRefGoogle ScholarPubMed
45Flyvbjerg, H., Holy, T.E., and Leibler, S.: Microtubule dynamics: Caps, catastrophes, and coupled hydrolysis. Phys. Rev. E 54, 5538 (1996).Google Scholar
46Holy, T.E., Dogterom, M., Yurke, B., and Leibler, S.: Assembly and positioning in microtube asters in microfabricated channels. Proc. Natl. Acad. Sci. U.S.A. 94, 6228 (1997).CrossRefGoogle Scholar
47Nédélec, F.J., Surrey, T., Maggs, A.C., and Leibler, S.: Self-organization of microtubules and motors. Nature 389, 305 (1997).Google Scholar
48Rodionov, V., Nadezhdina, E., and Borisy, G.: Centrosomal control of microtubule dynamics. Proc. Natl. Acad. Sci. U.S.A. 96, 115 (1999).Google Scholar
49Watts, N.R., Sackett, D.L., Ward, R.D., Miller, M.W., Wingfield, P.T., Stahl, S.S., and Steven, A.C.: HIV-1 Rev depolymerizes microtubules to form stable bilayered rings. J. Cell Biol. 150, 349 (2000).CrossRefGoogle ScholarPubMed