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Simulation of lysozyme crystal growth by the Monte Carlo method

Published on Mar 1, 1991in Journal of Crystal Growth1.573
· DOI :10.1016/0022-0248(91)90864-2
S.D. Durbin2
Estimated H-index: 2
(UCSD: University of California, San Diego),
G. Feher3
Estimated H-index: 3
(UCSD: University of California, San Diego)
Abstract
The main features of the observed crystal growth of the protein lysozyme are reproduced by Monte Carlo simulations based on a simple model. The free parameters of the model are the strengths of the three main types of protein-protein contacts occurring in the P43212 lattice of the tetragonal form of lysozyme and the equilibrium rate of attachment of molecules to lattice sites. The simulated crystal surfaces, like the actual surfaces observed by electron microscopy, display structures characteristic of growth by a two-dimensional nucleation mechanism. By simulating growth for different values of the bond strengths, we found that both the observed crossover in relative growth rate of the (101) and (110) faces (and resulting habit change) and the double-layer structure of islands on the (110) face arise from a difference in the attachment energy of alternate (110) layers. In contrast, the elongated shape of the islands on (110) is mainly due to the topology of the bonding and is not very dependent on bond strengths.
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#1S.D. Durbin (UCSD: University of California, San Diego)H-Index: 1
#2George Feher (UCSD: University of California, San Diego)H-Index: 27
Abstract We have used electron microscopy to examine the surfaces of lysozyme crystals and deduce mechanisms of crystal growth. We find that growth occurs by a lattice defect mechanism at low supersaturation and by two-dimensional nucleation at high supersaturation. Step velocities and two-dimensional nucleation rates are obtained, and their dependence on supersaturation is compared with theory. Some features of the observed surface structure can be related to the specific topology and strengths...
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#1S.D. Durbin (UCSD: University of California, San Diego)H-Index: 2
#2G. Feher (UCSD: University of California, San Diego)H-Index: 3
Abstract The protein concentration dependence of the growth rate of lysozyme crystals (tetragonal form) was investigated at two NaCl concentrations (3.5%, 5% w/v). The rates for different crystallographic faces were found to have different concentration dependences, resulting in a changing crystal shape with concentration. The experimental results were compared with standard crystal growth theories. The strong concentration dependence could be fitted at high supersaturation by a two-dimensional ...
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