Theoretical Study of the Effect of Phospholipid Bilayer in the Electronic Properties of Molecules with Biophysical Interest.

Abstract

Solvent effects are of essential importance in many different aspects of physics, chemistry, biology and material sciences. The developments of quantum chemistry methods originally devised for studying isolated molecules have been extended to study the properties of atoms and molecules interacting with the environment. This led to the continuum methods that treat the solvent by means of average macroscopic constants, such as the dielectric constants. Very successful in different applications these continuum methods lack the consideration of the microscopic details and the necessary statistic representation of the thermodynamic molecular system. The natural extension has been to incorporate some molecular mechanics methods to generate solutesolvent structures and couple this with the quantum mechanical methods to obtain the solvent effects in the solute properties.