DOI: Not available
Modelizacion Molecular: Ejemplos de aplicación.
In recent years, the use of computer aided molecular modelling has expanded considerably. Althoigh its greatest impact has probably been in the field of drug design, this technique can be applied to many areas of chemistry. The basis equipment consisting of a relatively powerful computer, a graphics terminal and standard modelling software enables the chemist to build 3-D models of chemical structures, calculate a wide range of molecular properties and to study molecular interactions. In order to illustrate the versatility of this research tool, two different aplication of the molecular modelling program Chem X are described. One refers to the study of the conformation-activity relationship in hexapeptides related to substance P showing similar biological activities, and the other deals with energy calculations and computer modelling of chromatographic separations on microcrystalline cellulose triacetate.