ABSTRACT
Molecular modeling indicates the general process of describing complex chemical systems in terms of a realistic atomic model, with the goal being to understand and predict macroscopic properties based on detailed knowledge on an atomic scale. Often, molecular modeling is used to design new materials, for which the accurate prediction of physical properties of realistic systems is required. These properties could be divided in two main groups: static equilibrium properties, like the binding constant of a drug to a receptor, and dynamic or non-equilibrium properties, like the diffusion of molecules through two phases or reaction kinetics and so on. Due to the great variety of techniques we will carefully choose the most appropriate to our problem. In any case, the most accurate is the so called ab initio which uses
1 REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
