Computation and Haptic Application of Protein Interaction Fields Based on CHARMM Force Field

Molecular interaction field(MIF)is an important tool for studying the intrinsic relationship between molecular structure and function.It has been established as a conventional method in rational drug design and molecular docking.MIF can be experienced by user through a haptic device.In this paper,the haptic application of protein interaction fields is investigated.The MIF is constructed based on the macromolecular structure of a protein by computing the molecular dynamics with the CHARMM force field.Then a haptic perceptual model is developed with which the MIF energy distribution is analyzed both visually and haptically to afford much richer sensational information.Finally,the haptic scene is rendered and the resultant force is delivered to the user.Experimental statistics show that the proposed MIF computation method is robust with stable haptic feedback.