Summary
The prediction of protein conformation by homology is being widely pursued using interactive computer graphics. However, there have been a limited number of energy minimization and/or molecular dynamics studies for such predictions. This paper reports one such study on α-lactalbumin, a system that can be tested as the X-ray crystal structure has recently been determined. The differences in structure of the Ca2+ binding loop reported for the holo-protein (Stuart et al., Nature, 324 [1986] 84–87) and that predicted for the apoprotein could be attributed to the presence or absence of the Ca2+ ion.
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Robson, B., Platt, E. Modelling of α-lactalbumin from the known structure of hen egg white lysozyme using molecular dynamics. J Computer-Aided Mol Des 1, 17–22 (1987). https://doi.org/10.1007/BF01680554
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DOI: https://doi.org/10.1007/BF01680554