MOLECULAR DYNAMICS SIMULATIONS OF BIOLOGICAL MACROMOLECULES

分子图形学和模拟部分研究的问题， 生物学意义，使用几种理论技术：分子 动力学，分子力学，建模，从头算，小分子分析 分子结构和分子图形。 这些技术 适用于各种大分子系统。 与艾滋病蛋白质研究有关的具体项目包括： HIV-1蛋白酶抑制剂可溶性活性部位的分析- HIV-1蛋白酶作用机制的研究。 应用于生物医学感兴趣的分子的其他研究使用分子 动态模拟来预测肽的功能或结构， proteins.这些项目包括： - 应用MD和QM/MM研究β-内酰胺酶的作用机制 方法 - 鉴定与人MHC DR 1结合的肽 - 模拟中间丝（IF）蛋白 - 模拟大型病毒复合体，人鼻病毒14（HRV 14） 正在进行基础研究，以更好地了解 大分子系统 这些项目包括研究： - 核酸和NA/蛋白质复合物的模拟 - 温度和水合作用对蛋白质动力学的影响 - 葡萄球菌核酸酶的分子动力学模拟： 与NMR数据比较 - DNA的分子动力学模拟研究：B-Z结 - 用QM/MM技术研究溶菌酶的作用机理 - 用QM/MM技术阐明核糖核酸酶A的作用机制 - 应用酶法研究醛糖还原酶的催化机理 QM/MM方法 - DPPC脂质双层的凝胶相模拟，与 实验 - DNA/蛋白质相互作用：人类性别决定区 染色体 - 锤头状核酶-底物复合物系统的模型化 - 检查亮氨酸拉链基序

The Molecular Graphics and Simulation section studies problems of biological significance using several theoretical techniques: molecular dynamics, molecular mechanics, modeling, ab initio, analysis of small molecule structure, and molecular graphics. These techniques are applied to a wide variety of macromolecular systems. Specific projects related to the study of AIDS proteins include: Analysis of soluble active site of HIV-1 protease inhibitors - Investigation of the mechanism of action of HIV-1 protease. Other research applied to molecules of biomedical interest uses molecular dynamics simulations to predict function or structures of peptides and proteins. Such projects include: - Examining the mechanism of beta-lactamases using MD and QM/MM methods -Identification of peptides which bind to human MHC DR1 -Modeling intermediate filament (IF) proteins -Simulation of a large virus complex, human rhino virus 14 (HRV14) Basic research is underway to provide a better understanding of macromolecular systems. The projects include studies of: - Simulation of Nucleic Acids and NA/protein complexes - Temperature and hydration effects on protein dynamics - Molecular dynamics simulations of staphylococcal nuclease: comparison with NMR Data - Molecular dynamics simulation studies of DNA: The B-Z junction - The mechanism of lysozyme elucidated by QM/MM techniques - The mechanism of ribonuclease A elucidated by QM/MM techniques - The study of the catalytic mechanism of aldose reductase using QM/MM methods - Gel phase simulations of DPPC lipid bilayer, comparison with experiment - DNA/protein interactions: the sex-determining region of the human chromosome - Modeling the hammerhead ribozyme-substrate complex system - Examining Leucine Zipper Motifs