Theory of Biomolecular Structure and Dynamics

9722173 McCammon将开发用于生物分子系统的计算机模拟研究的新理论和计算方法。 这些方法将被应用于帮助解释化学和生物学感兴趣的几个系统的活动。 新方法将包括分子动力学模拟方法的扩展，并进行修改以允许更快的采样和量子动力学特征。 将应用于乙酰胆碱酯酶和其他生物分子。 这项工作的目标是发展新的理论和计算方法来研究生物大分子的结构和功能以及相互作用。 作为生物活性分子（如激素和柔性分子）受体的生物大分子;计算机模拟描述分子相互作用时的结构调整。 对这些分子相互作用的基本理解是许多实际应用的关键，包括合理的药物设计。 ***

9722173 McCammon New theoretical and computational methods for computer simulation studies of biomolecular systems will be developed. These methods will be applied to help explain the activity of several systems of chemical and biological interest. The new methods will include extensions of the molecular dynamics simulation method, with modifications to allow for faster sampling and quantum dynamical features. Applications will be made to acetylcholinesterase and other biomolecules. The goal of this work is to develop new theoretical and computational methods to investigate the structure and function and interactions of biological macromolecules. Biological macromolecules that serve as receptors for biologically active molecules, such as hormones, and flexible molecules; computer simulations describe the structural adjustments of the molecules as they interact. The basic understanding of these molecular interactions is the key to many practical applications, including rational drug design. ***