Molecular dynamics simulations of peptides on calcite surface

Molecular Simulation

Volumn 35, Issue 7, 2009, Pages 547-553

  Yang, Mingjun ^a   Mark Rodger, P ^b   Harding, John H ^c   Stipp, S L S ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF WARWICK   (United Kingdom)

^c UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Biomineralisation; Calcite; Molecular simulation; Peptide; Surface

Indexed keywords

AMINO ACID PEPTIDES; BIOMINERALISATION; CALCITE SURFACE; CRYSTALLISATION; DIHEDRAL ANGLES; DYNAMIC BEHAVIOURS; ELECTROSTATIC CALCULATIONS; ELECTROSTATIC INTERACTIONS; IN-VACUUM; INTERFACIAL INTERACTION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATION; MOLECULAR SIMULATIONS; POISSON-BOLTZMANN EQUATIONS; STRONG INTERACTION;

AMINO ACIDS; BOLTZMANN EQUATION; CALCITE; CARBONATE MINERALS; CONTROL SURFACES; ELECTROSTATICS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; ORGANIC ACIDS; POISSON EQUATION;

PEPTIDES;

EID: 73349143306     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802627399     Document Type: Article

References (14)

1. S. Collino and J.S. Evans, Structural features that distinguish kinetically distinct biomineralization polypeptides, Biomacromolecules 5 (2007), pp. 1686-1694.
2. J.P. Reyes-Grajeda, A. Moreno, and A. Romero, Crystal structure of ovocleidin-17, a major protein of the calcified gallus gallus eggshell - implications in the calcite mineral growth pattern, J. Biol. Chem. 39 (2004), pp. 40876-40881.
3. P.K. Ajikumar, S. Vivekanandan, R. Lakshminarayanan, S.D.S. Jois, R.M. Kini, and S. Valiyaveettil, Mimicking the function of eggshell matrix proteins: the role of multiplets of charged amino acid residues and self-assembly of peptides in biomineralization, Ang. Chem., Int. Ed. 34 (2005), pp. 5476-5479.
4. R.A. Metzler, I.W. Kim, K. Delak, J.S. Evans, D. Zhou, E. Beniash, F. Wilt, M. Abrecht, J.W. Chiou, J.H. Guo, et al., Probing the organic-mineral interface at the molecular level in model biominerals, Langmuir 6 (2008), pp. 2680-2687.
5. D.M. Duffy and J.H. Harding, Simulation of organic monolayers as templates for the nucleation of calcite crystals, Langmuir 18 (2004), pp. 7630-7636.
6. C.L. Freeman, J.H. Harding, D.J. Cooke, J.A. Elliott, J.S. Lardge, and D.M. Duffy, New forcefields for modeling biomineralization processes, J. Phys. Chem. C 32 (2007), pp. 11943-11951.
7. M. Yang, S.L.S. Stipp, and J. Harding, Biological control on calcite crystallization by polysaccharides, Cryst. Growth Design 8 (2008), pp. 4066-4074.
8. N.A. Baker, D. Sept, S. Joseph, M.J. Holst, and J.A. McCammon, Electrostatics of nanosystems: application to microtubules and the ribosome, Proc. Natl Acad. Sci. USA 18 (2001), pp. 10037-10041.
9. D.A. Case, T.A. Darden, I.T.E. Cheatham, C.L. Slimmerling, J. Wang, R.E. Duke, R. Luo, K.M. Merz, D.A. Pearlman, M. Crowley, et al., Amber 9, University of California, San Francisco, 2006.
10. S.A. Markgraf and R.J. Reeder, High-temperature structure refinements of calcite and magnesite, Am. Miner 5-6 (1985), pp. 590-600.
11. Accelrys, Ms materials visualizer, release 4.0, Accelrys Software, Inc., San Diego, 2005.
12. W. Smith and T.R. Forester, Dl-poly-2.0: a general-purpose parallel molecular dynamics simulation package, J. Mol. Graph. 3 (1996), pp. 136-141.
13. 3, Phys. Chem. Miner. 2 (1996), pp. 89-93.
14. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys. 2 (1983), pp. 926-935.