Interaction of some biomolecules with modified nanosilica surfaces studied by quantum chemistry

Abstract

The equilibrium geometries and heat of adsorption values for somecomplexes of amino acids and the helical section of human serum albuminon a silica surface, in both gaseous phase and water solutions,]havebeen calculated using quantum chemical methods. In this study a suitablemethod is proposed for calculating the interaction energy. A probablemechanism has been suggested for the interaction between a hydroxylatedsilica nanoparticle, with negative surface charge, and-lipid molecules.As both interacting species have the (negative) charge, and experimentgives evidence of their cohesion, in order to provide convergingclusters we believe that hydronium ions are stationed between thesespecies. If the total charge of this supramolecular structure is assumedto be zero, an optimization of geometric parameters results in theformation of a water-bonded complex.