Interactive Computer-Aided Design for Molecular Docking and Assembly

This paper presents a computer-aided design system for molecular docking and nanoscale 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). The developed haptic force-torque feedback will enable researchers to visualize, touch, manipulate and assemble molecules in a virtual environment. The presented techniques can be used in the computer-aided molecular design to provide the researchers a realtime tool to better understand molecular interactions and to evaluate possible pharmaceutical drugs and nanoscale devices. Computer implementation and illustrative examples are also presented in this paper.