中文摘要：

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。分子间作用力分布在3维空间，现有的蛋白质显示方法，如范德华表面，分子表面，球棍模型等，都难以对分子间作用力进行空间可视化分析。分子间各种相互作用中，静电力和范德华力在许多生物过程中都扮演着重要的角色，对蛋白质静电相互作用和范德华相互作用的正确计算模拟有着重要的理论和实践意义。分子场的计算分析从蛋白质分子结构出发，先经过分子模拟采样计算得到分子场，再对分子场进行可视化分析，提出针对分子场特点的分步式传输函数设计法，直观地反映了分子场在空间的分布，对于分析蛋白质结构功能、了解分子间相互作用机理以及进行药物设计和分子对接都有重要作用。

英文摘要：

Molecular interaction field （MIF） is an important tool used in the research of molecular structure and function and has become a conventional method in drug design and molecular docking. Yet it is difficult to visualize and analyze molecular interactions with existing graphical representations of proteins such as VDW, molecular surface and CPK due to three dimensional nature of protein interaction distribution. A novel method for volumetrically visualizing and analyzing the MIF of a protein of known structure is proposed. Beginning from a protein＇s molecular structure, we compute an MIF after performing a molecular dynamics simulation on the protein and then visualize the MIF volume. A two-pass method for designing transfer functions is proposed specifically for producing informative images that reveal the MIF volume features. The volume rendering results are used to analyze HIV-1 protease with biologically meaningful result being derived.