Establishment and applications of a computational model for prediction of molecular recognition in aqueous solution by molecular orbital calculations

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In the present study, a computational model has been established for evaluating the thermodynamics of molecular recognition in aqueous solution by molecular orbital calculations. This computational model improves significantly the following issues : (i) the evaluation of the thermodynamic parameters of the solution structure of biomolecules and for molecular recognition processes and (ii) the analyses of the hydration structure in biomolecule-water clusters and their electronic structure.