THEORETICAL STUDIES OF DYNAMICAL PROCESSES IN CHEMICAL PHYSICS AND BIOPHYSICS

化学物理和生物物理动力学过程的理论研究

• 批准号: 3854795
• 负责人: R ZWANZIG
• 金额: --
• 依托单位: NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/3854795
• 关键词: biophysics; chemical models; chemical reaction; computer simulation; diffusion; electrochemistry; heme; hemoglobin; ligands; microelectrodes; molecular dynamics; myoglobin; physical chemical interaction; receptor binding

In the last year, the main focus of research has been on studies of diffusion influenced reactions. One investigation led to a new time dependent version of Berg and Purcell's steady state theory of diffusion influenced ligand binding to receptors randomly distributed on the surface of a cell. The results may be useful, for example, in treating the dynamics of the infection of a cell culture by a virus. Another application of the general theory was to work out the time dependent current to a random ensemble of microdisk electrodes. This is of considerable interest in electroanalytical chemistry. In a second investigation, theory and computer simulations were applied to a model for a chemical reaction whose rate is controlled by an entropy barrier rather than the more common potential barrier. The ideas developed here may be useful in understanding the dynamics of the escape of ligands from the heme pocket on myoglobin and hemoglobin. In a third investigation, attention is given to the general theory of reversible diffusion influenced bimolecular reactions. Considerable progress has been made in formulating a reliable theoretical approach, and this approach is being tested by computer simulations on a simple model.

在过去的一年里，研究的主要重点是研究 扩散影响反应。 一项调查导致了一个新的时代 贝格和珀塞尔定态理论的依赖形式 受扩散影响的配体与随机分布的受体结合 在细胞的表面。 这些结果可能是有用的，例如， 处理病毒感染细胞培养物的动力学。 通论的另一个应用是计算时间 依赖电流到微盘电极的随机集合。 这 在电分析化学中具有相当大的意义。 在第二 研究，理论和计算机模拟被应用到一个模型 对于速率由熵垒控制的化学反应 而不是更常见的势垒。 这些想法 这可能有助于理解 肌红蛋白和血红蛋白上血红素口袋的配体。 在第三 研究，注意可逆的一般理论 扩散影响双分子反应。 了相当大的进展 在制定一个可靠的理论方法，这 这种方法正在一个简单的模型上通过计算机模拟进行测试。