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Molecular mechanics calculations were performed by using "automatic and systematic quasi-flexible docking processing" (S. Alcaro, F. Gasparrini, O. Incani, M. Pierini, C. Villani, J. Comput. Chem., submitted) and applying MMX force field, as implemented in the PC-model software (PC Model Molecular Modeling Software, Serena Software, P. O. Box 3076, Bloomington, IN 17102-3076 (USA)).
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85088544155
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-1 the red shift between the two clusters.
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