Abstract
In this book I introduce a coarse-grained model of deoxyribonucleic acid (DNA) which is optimized for reproducing the thermodynamic and mechanical changes accompanying the formation of B-DNA duplexes from single strands. This process, known as hybridization, is a vital component of the fast-growing field of DNA nanotechnology, as well as being relevant to a wide range of biological systems.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Notes
- 1.
- 2.
Ribonucleic acid is a similar to DNA, but possesses a modified sugar and thymine groups are replaced by uracil [10].
- 3.
In this context a dynamical model is one that makes predictions for the kinetics of processes, as opposed to a statistical model which does not directly give kinetic information.
References
R. Dahm. Discovering DNA: Friedrich Miescher and the early years of nucleic acid research. Hum. Genet., 122(6):565–581, 2008.
G. K. Hunter. Phoebus Levene and the tetranucleotide structure of nucleic acids. Ambix, 46(2):73–103, 1999.
P. A. Levene. The structure of yeast nucleic acid: IV. ammonia hydrolysis. J. Biol. Chem., 40(2):415–424, 1919.
F. Griffith. The significance of pneumococcal types. J. Hyg., 27(2):113–159, 1928.
M. P. Ball. http://en.wikipedia.org/wiki/File:DNA_chemical_structure.svg
R. Wheeler. http://en.wikipedia.org/wiki/File:A-DNA,_B-DNA_and_Z-DNA.png
O. T. Avery, C. M. MacCleod, and M. McCarty. Studies on the chemical nature of the substance inducing transformation of pneumococcal types. J. Exp. Med., 79(2):137–158, 1944.
S. Neidle. Oxford Handbook of Nucleic Acid Structure. Oxford University Press, Oxford, 1999.
R. Franklin and R. G. Gosling. Molecular configuration in sodium thymonucleate. Nature, 171:738–740, 1953.
W. Saenger. Principles of Nucleic Acid Structure. Springer-Verlag, New York, 1984.
E. Chargaff et al. The composition of the desoxyribonucleic acid of salmon sperm. J. Biol. Chem., 192(1):223–230, 1951.
J. M. Creeth, J. M. Gulland, and D. O. Jordan. Deoxypentose nucleic acids; viscosity and streaming birefringence of solutions of the sodium salt of the deoxypentose nucleic acid of calf thymus. J. Chem. Soc., 25:1141–1145, 1947.
B. Alberts et al. Molecular Biology of the Cell, 4th ed. Garland Science, New York, 2002.
P. J. Hagerman. Flexibility of DNA. Ann. Rev. Biophys. Biophys. Chem., 17:265–286, 1988.
T. Kato et al. High-resolution structural analysis of a DNA nanostructure by cryoEM. Nano Letters, 9(7):2747–2750, 2009.
N. R. Kallenbach, R-I. Ma, and N. C. Seeman. An immobile nucleic acid junction constructed from oligonucleotides. Nature, 305(5937):829–831, 1983.
T. J. Fu and N. C. Seeman. DNA double-crossover molecules. Biochemistry, 32(13):3211, 1993.
H. Yan, et al. DNA-templated self-assembly of protein arrays and highly conductive nanowires. Science, 301(5641):1882–1884, 2003.
E. Winfree et al. Design and self-assembly of two-dimensional DNA crystals. Nature, 394:539, 1998.
J. Malo et al. Engineering a 2D protein-DNA crystal. Angew. Chem. Int. Ed., 44:3057–3061, 2005.
J. Zheng et al. From molecular to macroscopic via the rational design of a self-assembled 3D DNA crystal. Nature, 461:74, 77, 2009.
D. N. Selmi et al. DNA-templated protein arrays for single-molecule imaging. Nano Lett., 11(2):657–660, 2011.
J. Chen and N. C. Seeman. Synthesis from DNA of a molecule with the connectivity of a cube. Nature, 350(6319):631–633, 1991.
Y. Zhang and N. C. Seeman. Construction of a DNA-truncated octahedron. J. Am. Chem. Soc., 116(5):1661, 1994.
R. P. Goodman et al. Rapid chiral assembly of rigid DNA building blocks for molecular nanofabrication. Science, 310:1661–1665, 2005.
C. M. Erben, R. P. Goodman, and A. J. Turberfield. A self-assembled DNA bipyramid. J. Am. Chem. Soc., 129(22):6992–6993, 2007.
W. M. Shih, J. D. Quispe, and G. F. Joyce. A 1.7-kilobase single-stranded DNA that folds into a nanoscale octahedron. Nature, 427(6975):618–621, 2004.
F. F. Andersen et al. Assembly and structural analysis of a covalently closed nano-scale DNA cage. Nucl. Acids Res., 36(4):1113–1119, 2008.
Y. He et al. Hierarchical self-assembly of DNA into symmetric supramolecular polyhedra. Nature, 452:198–201, 2008.
Z. Li et al. A replicable tetrahedral nanostructure self-assembled from a single DNA strand. J. Am. Chem. Soc., 131(36):13093–13098, 2009.
P. W. K. Rothemund. Folding DNA to create nanoscale shapes and patterns. Nature, 440(7082):297–302, 2006.
E. S. Andersen et al. Self-assembly of a nanoscale DNA box with a controllable lid. Nature, 459:73–76, 2009.
Y. Ke et al. Scaffolded DNA origami of a DNA tetrahedron molecular container. Nano Lett., 9(6):2445–2447, 2009.
S. M. Douglas et al. Self-assembly of DNA into nanoscale three-dimensional shapes. Nature, 459:414–418, 2009.
H. Dietz, S. M. Douglas, and W. M. Shih. Folding DNA into twisted and curved nanoscale shapes. Science, 325(5941):725–730, 2009.
D. Han et al. DNA origami with complex curvatures in three-dimensional space. Science, 332(6027):342–346, 2011.
S. F. J. Wickham et al. Direct observation of stepwise movement of a synthetic molecular transporter. Nat. Nanotechnol., 6:166–169, 2011.
M. J. Berardi et al. Mitochondrial uncoupling protein 2 structure determined by NMR molecular fragment searching. Nature, Published online, 2011.
M. Endo et al. DNA prism structures constructed by folding of multiple rectangular arms. J. Am. Chem. Soc., 131(43):15570–15571, 2009.
Z. Li et al. Molecular behavior of DNA origami in higher-order self-assembly. J. Am. Chem. Soc., 132(38):13545–13552, 2010.
S. Woo and P. W. K. Rothemund. Programmable molecular recognition based on the geometry of DNA nanostructures. Nat. Chem., 3:620–627, 2011.
T. Liedl et al. Self-assembly of three-dimensional prestressed tensegrity structures from DNA. Nat. Nanotechnol., 5(7):520–524, 2010.
F. A. Aldaye and H. F. Sleiman. Modular acces to structurally switchable 3D discrete DNA assemblies. J. Am. Chem. Soc., 129:13376–13377, 2007.
J. Zimmermann et al. Self-assembly of a DNA dodecahedron from 20 trisoligonucleotides with C(3h) linkers. Angew. Chem. Int. Ed., 47(19):3626–3630, 2008.
A. J. Kim, P. L. Biancaniello, and J. C. Crocker. Engineering DNA-mediated colloidal crystallization. Langmuir, 22(5):1991–2001, 2006.
S. H. Ko et al. Synergistic self-assembly of RNA and DNA molecules. Nat. Chem., 2:1050–1055, 2010.
P. Guo. The emerging field of RNA nanotechnology. Nat. Nanotechnol., 5:833–842, 2010.
A. V. Pinhiero et al. Challenges and opportunities for structural DNA nanotechnology. Nat. Nanotechnol., 6:763–772, 2011.
M. F. Hagan and D. Chandler. Dynamic pathways for viral capsid assembly. Biophys. J., 91:42–54, 2006.
A. W. Wilber et al. Reversible self-assembly of patchy particles into monodisperse icosahedral clusters. J. Chem. Phys., 127(8):085106, 2007.
T. E. Ouldridge et al. The self-assembly of DNA Holliday junctions studied with a minimal model. J. Chem. Phys., 130:065101, 2009.
J. Bath and A. J. Turberfield. DNA nanomachines. Nat. Nanotechnol., 2:275–284, 2007.
B. Yurke and A. Mills. Using DNA to power nanostructures. Gen. Program. Evol. Mach., 4:111–122, 2003.
B. Yurke et al. A DNA-fueled molecular machine made of DNA. Nature, 406:605–608, 2000.
R. P. Goodman et al. Reconfigurable, braced, three-dimensional DNA nanostructures. Nat. Nanotechnol., 3:93–96, 2008.
P. K. Lo et al. Loading and selective release of cargo in DNA nanotubes with longitudinal variation. Nat. Chem., 2:319–328, 2010.
D. Han et al. Folding and cutting DNA into reconfigurable topological nanostructures. Nat. Nanotechnol., 5:712–717, 2010.
S. M. Douglas, I. Bachelet and G. M. Church. A logic-gated nanorobot for targeted transport of molecular payloads. Science, 335:831–824, 2012.
W. B. Sherman and N. C. Seeman. A precisely controlled DNA biped walking device. Nano Lett., 4(7):1203–1207, 2004.
J.-S. Shin and N. A. Pierce. A synthetic DNA walker for molecular transport. J. Am. Chem. Soc., 126(35):10834–10835, 2004.
J. Bath, S. J. Green, and A. J. Turberfield. A free-running DNA motor powered by a nicking enzyme. Angew. Chem. Int. Ed., 117(28):4432–4435, 2005.
Y. Tian et al. A DNAzyme that walks processively and autonomously along a one-dimensional track. Angew. Chem. Int. Ed., 44(28):4355–4358, 2005.
A. J. Turberfield et al. DNA fuel for free-running nanomachines. Phys. Rev. Lett., 90(11):118102–118105, 2003.
T. Omabegho, R. Sha, and N. C. Seeman. A bipedal DNA brownian motor with coordinated legs. Science, 324:67–71, 2009.
J. Bath et al. Mechanism for a directional, processive and reversible DNA motor. Small, 5:1513–1516, 2009.
S. J. Green, J. Bath, and A. J. Turberfield. Coordinated chemoechanical cycles: a mechanism for autonomous molecular motion. Phys. Rev. Lett., 101(23):238101, 2008.
S. Venkataraman et al. An autonomous polymerization motor powered by DNA hybridization. Nat. Nanotechnol., 2:490–494, 2007.
R. A. Muscat, J. Bath, and A. J. Turberfield. A programmable molecular robot. Nano Lett., 11(3):982–987, 2011.
M. L. McKee et al. Multistep DNA-templated reactions for the synthesis of functional sequence controlled oligomers. Angew. Chem. Int. Ed., 49(43):7948–7951, 2010.
H. Gu et al. A proximity-based programmable DNA nanoscale assembly line. Nature, 465:202–205, 2010.
H. Liu and D. Liu. DNA nanomachines and their functional evolution. Chem. Commun. 19:2625–2636, 2009.
L. M. Adleman. Molecular computation of solutions to combinatorial problems. Science, 266(5187):1021–1024, 1994.
S. Tagore et al. DNA computation: application and perspectives. J. Proteomics Bioinform., 3:234–343, 2010.
G. Seelig et al. Enzyme-free nucleic acid logic circuits. Science, 314(5805):1585–1588, 2006.
S. Venkataraman et al. Selective cell death mediated by small conditional RNAs. Proc. Natl. Acad. Sci. U.S.A., 107(39):16777–16782, 2010.
T. Liedl and F. C. Simmel. Switching the conformation of a DNA molecule with a chemical oscillator. Nano Lett., 5(10):1894–1898, 2005.
R. R. Sinden. DNA structure and function. Academic Press Inc., London, 1994.
M. Orozco et al. Theoretical methods for the simulation of nucleic acids. Chem. Soc. Rev., 32:350–364, 2003.
R. Lavery et al. A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA. Nucl. Acids Res., 38:299–313, 2010.
A. Pérez, F. J. Luque, and M. Orozco. Dynamics of B-DNA on the microsecond time scale. J. Am. Chem. Soc., 129(47):14739–14745, 2007.
C. Mura and A. J. McCammon. Molecular dynamics of a \(\kappa \) B DNA element: base flipping via cross-strand intercalative stacking in a microsecond-scale simulation. Nucl. Acids Res., 36(15):4941–4955, 2008.
S. Kannan and M. Zacharias. Simulation of DNA double-strand dissociation and formation during replica-exchange molecular dynamics simulations. Phys. Chem. Chem. Phys., 11:10589–10595, 2009.
E. J. Sorin et al. Insights into nucleic acid conformational dynamics from massively parallel stochastic simulations. Biophys. J., 85:790–803, 2003.
S. Kannan and M. Zacharias. Folding a DNA hairpin loop structurre in explicit solvent using replica-exchange molecular dynaics simulations. Biophys. J., 93(9):3218–3228, 2007.
D. Swigon. Mathematics of DNA structure, function and interactions, volume 150 of The IMA volumes on mathematics and its applications, chapter 13, pages 293–320. Springer, New York, 2009.
W. B. Sherman and N. C. Seeman. Design of minimally strained nucleic acid nanotubes. Biophys. J., 90(12):4546–4557, 2006.
C. E. Castro, M. Bathe, and H. Dietz. A primer to scaffolded DNA origami. Nat. Meth., 8:221–229, 2011.
S. Khalid et al. DNA and lipid bilayers: self-assembly and insertion. J. R. Soc. Interface, 5:241–250, 2008.
J. Corsi et al. DNA lipoplexes: Formation of the inverse hexagonal phase observed by coarse-grained molecular dynamics simulation. Langmuir, 26(14):12119–12125, 2010.
D. Poland and H. A. Scheraga. Occurrence of a phase transition in nucleic acid models. J. Chem. Phys., 45:1464, 1966.
J. SantaLucia, Jr. A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics. Proc. Natl. Acad. Sci. U.S.A., 17(95(4)):1460–1465, 1998.
J. SantaLucia, Jr. and D. Hicks. The thermodynamics of DNA structural motifs. Ann. Rev. Biophys. Biomol. Struct., 33:415–440, 2004.
R. Everaers, S. Kumar, and C. Simm. Unified description of poly- and oligonucleotide DNA melting: nearest-neighbor, poland-sheraga, and lattice models. Phys. Rev. E, 75:041918, 2007.
T. Dauxois, M. Peyrard, and A. R. Bishop. Dynamics and thermodynamics of a nonlinear model for dna denaturation. Phys. Rev. E, 47(1):684–695, 1993.
M. Barbi et al. A twist opening model for DNA. J. Biol. Phys., 24:97–114, 1999.
C. Nisoli and A. R. Bishop. Thermomechanics of, DNA: theory of thermal stability under load. Phys. Rev. Lett., 107, 068102, 2011
N. B. Becker and R. Everaers. DNA nanomechanics: how proteins deform the double helix. J. Chem. Phys., 130:135102, 2009.
F. Lankaš et al. On the parameterization of rigid basepair models of DNA from molecular dynamics simulations. Phys. Chem. Chem. Phys., 11:10565–10588, 2009.
M. Paliy, R. Melnik, and B. A. Shapiro. Coarse graining RNA nanostructures for molecular dynamics simulations. Phys. Biol., 7(3):03601, 2010
F. Trovato and V. Tozzini. Supercoiling and local denaturation of plasmids with a minimalist DNA model. J. Phys. Chem. B, 112(42):13197–13200, 2008.
M. Sayar, B. Avşarolu, and A. Kabakçolu. Twist-writhe partitioning in a coarse-grained DNA minicircle model. Phys. Rev. E, 81:041916, 2010.
A. Savelyev and G. A. Papoian. Chemically accurate coarse graining of double-stranded DNA. Proc. Natl. Acad. Sci. U.S.A., 107(47):20340–20345, 2010.
P. D. Dans et al. A coarse grained model for atomic-detailed DNA simulations with explicit electrostatics. J. Chem. Theory Comput., 6(5):1711–1725, 2010.
A. Morriss-Andrews, J. Rottler, and S. S. Plotkin. A systematically coarse-grained model for DNA and its predictions for persistence length, stacking, twist and chirality. J. Chem. Phys., 132:035105, 2010.
K. Voltz et al. Coarse-grained force field for the nucleosome from self-consistent multiscaling. J. Comput. Chem., 29(9):1429–1439, 2008.
A. A. Louis. Beware of density dependent pair potentials. J. Phys. Condens. Matter, 14:9187, 2002.
M. E. Johnson, T. Head-Gordon, and A. A. Louis. Representability problems for coarse-grained water potentials. J. Chem. Phys., 126:144509, 2007.
C. Hyeon and D. Thirumalai. Mechanical unfolding of RNA hairpins. Proc. Natl. Acad. Sci. U.S.A., 102(19):6789–6794, 2005.
C. Hyeon and D. Thirumulai. Mechanical unfolding of RNA: from hairpins to structures with internal multiloops. Biophys. J., 92(3):731–743, 2007.
F. Ding et al. Ab initio RNA folding by discrete molecular dynamics: From structure prediction to folding mechanisms. RNA, 14:1164–1173, 2008.
S. Pasquali and P. Derreumaux. HiRE-RNA: A high resolution coarse-grained energy model for RNA. J. Phys. Chem. B, 114(37):11957–11966, 2010.
A. Dickson et al. Flow-dependent unfolding and refolding of an RNA by nonequilibrium umbrella sampling. J. Chem. Theory. Compur
K. Drukker, G. Wu, and G. C. Schatz. Model simulations of DNA denaturation dynamics. J. Chem. Phys., 114(1):579–590, 2001.
M. Sales-Pardo et al. Mesoscopic modelling fo nucleic acid chain dynamics. Phys. Rev. E, 71:051902, 2005.
F. W. Starr and F. Sciortino. Model for assembly and gelation of four-armed DNA dendrimers. J. Phys. Condens. Matter, 18:L347–L353, 2006.
M. Kenward and K. D. Dorfman. Brownian dynamics simulations of single-stranded DNA hairpins. J. Chem. Phys., 130:095101, 2009.
M. C. Linak and K. Dorfman. Analysis of a DNA simulation model through hairpin melting experiments. J. Chem. Phys., 133(12):125101–125112, 2010.
S. Niewieczerzał and M. Cieplak. Stretching and twisting of the DNA duplexes in coarse-grained dynamical models. J. Phys. Condens. Matter, 21(47):474221, 2009.
T. A. Knotts et al. A coarse grain model for DNA. J. Chem. Phys., 126, 084901, 2007.
F. B. Bombelli et al. DNA closed nanostructures: a structural and Monte Carlo simulation study. J. Phys. Chem. B, 112(48):15283, 15294, 2008.
E. J. Sambriski, V. Ortiz, and J. J. de Pablo. Sequence effects in the melting and renaturation of short DNA oligonucleotides: structure and mechanistic pathways. J. Phys. Condens. Matter, 21, 034105, 2009.
E. J. Sambriski, D. C. Schwartz, and J. J. de Pablo. A mesoscal model of DNA and its renaturation. Biophys. J., 96:1675–1690, 2009.
T. R. Prytkova et al. DNA melting in small-molecule-DNA-hybrid dimer structures: experimental characterization and coarse-grained molecular dynamics simulations. J. Phys. Chem. B, 114(8):2627–2634, 2010.
R. C. DeMille, T. E. Cheatham III, and V. Molinero. A coarse-grained model of DNA with explicit solvation by water and ions. J. Phys. Chem. B, 115(1):132–142, 2011.
V. Ortiz and J. J. de Pablo. Molecular origins of DNA flexibility: sequence effects on conformational and mechanical properties. Phys. Rev. Lett., 106(23):238107–238110, 2011.
J. C. Araque, A. Z. Panagiotopoulos, and M. A. Robert. Lattice model of oligonucleotide hybridization in solution. i. Model and thermodynamics. J. Chem. Phys., 134(16):165103–165116, 2011.
T. J. Schmitt and T. A. Knotts IV. Thermodynamics of DNA hybridization on surfaces. J. Chem. Phys., 134, 205105–205113, 2011.
M. J. Hoefert, E. J. Sambriski, and J. J. de Pablo. Molecular pathways in DNA-DNA hybridization of surface-bound oligonucleotides. Soft Matter, 7:560–566, 2011.
S. Pitchiaya and Y. Krishnan. First blueprint, now bricks: DNA as construction material on the nanoscale. Chem. Soc. Rev., 35:1111–1121, 2006.
M. C. Murphy et al. Probing single-stranded DNA conformational flexibility using flourescence spectroscopy. Biophys. J., 86:2530–2537, 2004.
Author information
Authors and Affiliations
Rights and permissions
Copyright information
© 2012 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Ouldridge, T.E. (2012). Introduction. In: Coarse-Grained Modelling of DNA and DNA Self-Assembly. Springer Theses. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-30517-7_1
Download citation
DOI: https://doi.org/10.1007/978-3-642-30517-7_1
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-30516-0
Online ISBN: 978-3-642-30517-7
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)