Computation of the True Surface Properties of Proteins on the Connolly Molecular Surface

摘要

Microarray-like chips are based on effective immobilisation of surface biomolecules and preservation of their bioactivities. We have applied the concept of Connolly molecular surface for modelling and computation of the pure surface properties of proteins, which are of fundamental importance to surface-based protein science and engineering, especially for protein microarray chips. This is achieved by de-convoluting various molecular interaction components into single surface elements, and integrating a specific property of the atoms mostly close to the surface element to obtain the pure surface property of a protein. A methodology for obtaining electron charge, hydrophobicity as well as α-helix and β-pleated sheet structural indices has been developed. A parallel study shows that this technique is useful for modelling and computation of protein-protein and protein-polymer interactions, including protein attachment in molecularly confined spaces.