MODELING & STIMULAT OF STRUCT FUNCT & SELECTIVITY OF BIOL SYS

我们实验室研究的总体原理是 发现生物学的结构、动力和电子决定因素 生理功能的基础过程，使用 理论和计算生物物理学。 我们寻求分子水平， 对结构-功能关系的机械理解 在实验信息的结构和性能 细胞成分和生理机制。 我们的方法使用 定义良好的算法的基础上的基本法律的经典和 量子物理学;它们包括计算机辅助分子建模 分子结构、性质和计算模拟 机制等 理论研究旨在补充 在提供有关系统的机械见解的实验， 不断增加的规模和复杂性，并指导有针对性的实验 探索细胞的过程和功能，在许多 合作研究。 为了促进 理论和实验研究，下面描述的项目是 与实验组密切合作。 的 我们使用的理论方法也在不断扩展、完善和检验 生物分子系统的研究。 这些目标 方法的发展是扩大问题的范围， 可以通过计算方法进行研究，加深对 可以从计算中获得新的和复杂的 分析方法，并允许快速计算的属性， 与实验直接相关 正如我们的 出版物，我们的工作涉及当前研究的主要领域。 一 我们对不同生物过程研究的统一主题是 从分子水平理解由分子引发的机制， 识别并导致信号转导。 目前，我们研究 在三个主要领域的结构特点和动态， 过程确定基本的生理机制如下：i） 细胞信号传导机制特异性的决定因素 通过配体识别和受体应答; ii）解码和 通过EF-手Ca-结合蛋白处理Ca 2+信号; 和iii）由蛋白质产生的特异性和功能性触发物 与DNA结合。 第四个领域包括制剂和 用于快速计算机模拟的隐式溶剂模型的开发 的生物系统。

The overall rationale of the research in our laboratory is to discover structural, dynamic and electronic determinants of biological processes that underlie physiological functions, using methods of theoretical and computational biophysics. We seek a molecular level, mechanistic understanding of structure-function relationships anchored in experimental information about structures and properties of cellular components and physiological mechanisms. Our approaches use well-defined algorithms based on the fundamental laws of classical and quantum physics; they include computer assisted modeling of molecular structure and properties and computational simulations of molecular mechanisms. The theoretical studies are designed to complement experimentation in providing mechanistic insights about systems of ever increasing size and complexity, and to guide pointed experimental exploration of cellular processes and functions in numerous collaborative studies. To facilitate the interaction between the theoretical and experimental studies, the projects described below are carried out in close collaboration with experimental groups. The theoretical methods we use are also being expanded, refined and tested in the study of biomolecular systems. The goals of these methodological developments are to extend the scope of problems that can be studied by computational approaches, deepen the insights that can be obtained from the computations with novel and sophisticated methods of analysis, and allow the fast calculation of properties that are of direct experimental relevance. As documented in our publications, our work addresses major areas of current research. A unifying theme in our studies of diverse biological processes is to achieve a molecular understanding of mechanisms triggered by molecular recognition and leading to signal transduction. Currently, we study structural specificity and dynamics in three main areas in which such processes determine essential physiological mechanisms as follows: i) The determinants of specificity in mechanisms of cellular signaling through ligand recognition and receptor response; ii) the decoding and processing of Ca2+ signals through the EF-hand Ca-binding proteins; and iii) the specificity and functional trigger produced by protein binding to DNA. A fourth area comprises the formulation and development of an implicit solvent model for fast computer simulations of biological systems.