Computer-Aided Molecular Design (CAMD) with Force-Torque Feedback

摘要

This paper presents a new method for computer-aided molecular design (CAMD) and molecular assembly. A lab-built 5-DOF (degree of freedom) haptic device and the driving computational engine have been developed to provide force-torque feedback to the users for computer-aided molecular design (CAMD). An energy minimization method is proposed for finding collision-free molecular configurations in real-time for molecular docking and assembly. The proposed haptic force-torque feedback provides the users an intuitive tool for understanding the interactions among molecules. The presented techniques can be used in the computer-aided molecular design to provide the scientists or the designers a real-time intuitive guide for manipulating the ligand and understanding of the ligand's behavior towards the binding site of a receptor. Computer implementation and illustrative examples are also presented in this paper.