The Morphology Prediction of Lysozyme Crystals Deduced from the BFDH Law and Attachment Energy Model Based on the Intermolecular Interaction

Abstract-The crystal morphology of orthorhombic lysozyme is predicted using the Bravais-Friedel-Donnay-Harker (BFDH) and the attachment energy (AE) models of molecular simulation software Cerius² in vacuo. The morphology predicted by two models is approximately consistent. The morphology predicted by AE model is in good agreement with the morphology of crystals grown from solution at pH 6.5. The main crystal faces {011}, {101} and {110} are observed in morphology predicted by AE model. By cleaving revealable crystal faces in morphology predicted by AE model, surface chemistry visualization and theoretical analysis based on interaction of in intra-molecules or inter-molecules for the important morphological forms are performed. The result shows that steric hindrance and H-band interaction plays critical role for the plate-like morphology of orthorhombic lysozyme.