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，从头算分析 分子结构和分子图形。 这些技术应用于 各种各样的大分子系统。 与艾滋病蛋白质研究有关的具体项目包括： HIV-1逆转录酶模拟，抑制剂结合分析 对HIV-1蛋白酶活性位点的修饰，并探讨其作用机制 HIV-1蛋白酶的作用。 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： - 中间丝蛋白质建模 - 与人MHC DR 1结合的肽的鉴定 - 血红素-肌红蛋白加合物的分子结构表征 力学 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： - 温度对蛋白质动力学的影响 - 水合作用对蛋白质动力学的影响 - 葡萄球菌核酸酶分子动力学模拟的比较 NMR数据 - 大系统的谐波分析 - 晶体和凝胶中脂质双层的建模与模拟 阶段 - DNA的分子动力学模拟研究：B-z结 - 用~（13）C核磁共振谱研究长程氘同位素效应 - 两个疏水基团之间的溶剂诱导力 - 蛋白质内部摩擦力的研究

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: simulations of HIV-1 reverse transcriptase, analysis of inhibitor binding to the active site of HIV-1 protease, and 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: - Modeling Intermediate Filament (IF) Proteins - Identification of Peptides Which Bind to Human MHC DR1 - Structural Characterization of a Heme:Myoglobin Adduct Using Molecular Mechanics. Basic research is underway to provide a better understanding of macromolecular systems. The projects include studies of: - Temperature Effects on Protein Dynamics - The Effects of Hydration on Protein Dynamics - Molecular Dynamics Simulations on Staphylococcal Nuclease: Comparison with NMR Data - Harmonic Analysis of Large Systems - Modeling and Simulation of the Lipid Bilayers in Crystal and Gel Phases - Molecular Dynamics Simulation Studies of DNA: The B-z Junction - Examining Long-Range Deuterium Isotope Effects in C-13 NMR spectra - Solvent-Induced Forces Between Two Hydrophobic Groups - An Examination of Internal Friction in Proteins