Nano-scale Molecular Docking and Assembly Simulator (NanoDAS) with Haptic Force-Torque Rendering and Energy Minimization for Computer-Aided Molecular Design (CAMD)

Abstract

The objective of this research is to investigate and develop computational and haptic interface techniques to facilitate the design of molecular docking and molecular assembly for computer-aided molecular design (CAMD). Nano-scale molecular docking and molecular assembly are vital for the discovery and development of medicines, nano-scale devices, and new materials. In this paper, a new method called NanoDAS (Nano-scale Docking and Assembly Simulator) is presented to determine the feasibility of a ligand molecule reaching the binding site of a receptor molecule. To improve the design of molecular docking process, effective user intervention is necessary and is introduced through the use of a 5-DOF (degrees of freedom) force-torque feedback Haptic device developed at our research lab. Through the force-torque feedback haptic interface, a user is able to feel the forces exerted on the ligand by the receptor and find a feasible path using the proposed NanoDAS. The user is also able to determine whether the ligand can actually dock into the receptor by considering its conformational changes using a proposed energy minimization algorithm. The developed techniques can be used in Computer-Aided Molecular Design (CAMD) and Computer-Aided Drug Design (CADD) applications. Computer implementations and practical examples of the proposed methods are also presented.