A Haptic Framework for Molecular Interaction Stydy in Drug Design

Molecular interactions analysis has acquired a great important in last decades. The study of the interactions among molecules and the ways in which they can be aggregated to obtain new chemical compounds with desired conformations and properites is at the basis of the supramolecular chemistry field. Especially in designing innovative and more effective drugs, it is fundamental to obtain a deep and precise understanding of the inter-molecular forces that govern this kind of process. Haptic tecnhnologies (i.e., that makes user able to feel forces) can greatly help here because the manipulation through the sense of touch of the involved forces can be used to feel and demonstrate many of the properties of studies molecules. In this work we present the realization of a framework exhibiting a virtual environment coupled with a haptic device, where the user can sense the electrostatic field around a shown molecule simulating the movement of a probing electric charge in the surrounding space. The tool can be applied on different molecules, taken from a repository, of medium complexity in terms of number of atoms and involved ligands. Molecules with particular importance in the biological and pharmaceutical field have been considered. Data and information used to provide a replication of the phenomena as precise as possible are obtained thought the usage of a computational chemistry tool widely used in research.