Abstract
The structure and energetics of the solvent, both ordered and disordered, in a small peptide crystal and in the triclinic lysozyme crystal have been simulated using the Monte Carlo method. The results are in good agreement with the experimental data and provide insight into the role of solvent structure around biological macromolecules in solution.
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References
Tanford, C. Adv. Protein Chem. 23, 122–275 (1968).
Hopfinger, A. J. Intermolecular Interactions and Biological Organisation (Wiley, New York, 1977).
Kuntz, I. D. & Kauzmann, W. Adv. Protein Chem. 28, 239–338.
Fisher, I. Z. Statistical Theory of Liquids (University of Chicago Press, Chicago, 1969).
Eisenberg, D. & Kauzmann, W. The Structure and Properties of Water (Oxford University Press, New York, 1969).
Matthews, B. J. molec. Biol. 33, 491–497 (1968).
Watenpaugh, K. D., Sieker, L. C., Herriot, J. R. & Jensen, L. H. Acta Crystallogr B 29, 943–956 (1973).
Diesenhofer, J. & Steigmann, W. Acta Crystallogr. B31, 238–250 (1975).
Bishop, W. H. & Richards, F. M. J. molec. Biol. 38, 315–328 (1968).
Scanlon, W. J. & Eisenberg, D. J. molec. Biol. 98, 485–502 (1975).
Barker, J. A. & Watts, R. O. Chem. Phys. Lett. 3, 144–145 (1969).
Stillinger, F. H. & Rahman, A. J. chem. Phys. 60, 1545–1551 (1974).
Fromm, J., Clementi, E. & Watts, R. O. J. chem. Phys. 62, 1388–1398 (1975).
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. & Teller, E. J. chem. Phys. 21, 1087–1092 (1953).
Watts, R. O. Molec. Phys. 28, 1069–1083 (1974).
Hagler, A. T., Huler, E. & Lifson, S. J. Am. chem. Soc. 96, 5319–5327 (1974).
Hagler, A. T. & Lifson, S. J. Am. chem. Soc. 96, 5327–5335 (1974).
Brown, J. N. & Teller, D. G. J. Am. chem. Soc. 98, 7565–7569 (1976).
Rowlinson, J. S. Trans. Far. Soc. 47, 120–129 (1951).
Steinrauf, L. K. Acta Crystallogr. 12, 77–79 (1959).
Moult, J. et al. J. molec. Biol. 100, 179–196 (1976).
Hodson, J. M., Sieker, L. C. & Jensen, L. H. Abstracts of the ACA Spring Meeting (1974).
Blake, C. C. F., Mair, G. A., North, A. C. T., Phillips, D. C. & Sarma, V. R. Proc. R. Soc. B167, 365–377 (1967).
Imoto, T., Johnson, L. N., North, A. C. T., Phillips, D. C. & Rupley, J. A. The Enzymes 3rd edn 8, 665–868 (American Press, New York, 1972).
Alexandrowicz, Z. J. stat. Phys. 14, 1 (1976).
Meirovitch, H. Chem. Phys. Lett. 45, 389–392 (1977).
Kurachi, K., Sieker, L. C. & Jensen, L. H. J. molec. Biol. 101, 11–24 (1976).
Clementi, E., Ranghino, G. & Scordamaglia, R. Chem. Phys. Lett. 49, 218–224 (1977).
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Hagler, A., Moult, J. Computer simulation of the solvent structure around biological macromolecules. Nature 272, 222–226 (1978). https://doi.org/10.1038/272222a0
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DOI: https://doi.org/10.1038/272222a0
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