摘要
分子场是研究分子结构与功能的重要工具之一,已经成为药物设计和分子对接的常规方法.由于触觉设备能提供丰富的感官信息,近年来触觉交互正逐渐成为该领域的研究热点.文中研究了蛋白质分子场的触觉感知.首先从蛋白质分子结构出发,基于CHARMM力场,经过分子动力学模拟采样计算得到蛋白质分子场;然后结合触觉设备建立触觉感知模型,通过视觉与触觉相结合的方式分析分子场能量分布以丰富分子场的感知信息;最后绘制触觉场景并给用户提供相关的视觉和触觉反馈.实验结果表明,文中提出的分子场计算方法鲁棒,且触觉系统能保持较好的稳定性.
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.
出处
《计算机辅助设计与图形学学报》
EI
CSCD
北大核心
2009年第7期886-892,共7页
Journal of Computer-Aided Design & Computer Graphics
基金
国家自然科学基金重点项目(60533050)
关键词
分子场
触觉
力反馈
静电势能
范德华势能
分子对接
药物设计
potential
molecular interaction field
haptic
force feedback
electrostatic potential
Van der Waals molecular docking
drug design
