STRUCTURE, ENERGETICS, AND THERMODYNAMICS OF HYDROGEN BONDED MOLECULAR CLUSTERS

氢键分子团簇的结构、能量和热力学

• 批准号: 6271564
• 负责人: GUSTAVO E LOPEZ
• 金额: $ 6.41万
• 依托单位: UNIVERSITY OF PUERTO RICO MAYAGUEZ
• 依托单位国家: 美国
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-01 至 1999-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6271564
• 关键词: chemical kinetics; chemical models; chemical structure; computer simulation; hydrogen bond; intermolecular interaction; macromolecule; mathematical model; quantum chemistry; thermodynamics

Much can be learned about the importance of hydrogen bond interactions in biological systems from studies related to the structure, energetic and thermodynamic properties of molecular clusters. Owing to the experimental difficulties encountered in cluster studies, computer simulations have emerged as a powerful tool in the theoretical description of such systems. Based on this, we propose to study the structure and energetics of several hydrogen bonded molecular clusters by means of simulated annealing procedures. After characterizing the potential energy surface for these clusters, thermodynamic properties will be obtained using both classical and quantum Monte Carlo techniques. Unlike Classical Monte Carlo methods, the Quantum Monte Carlo approach is fully quantum mechanical so that the vibrational degrees of freedom, anharmonicities and tunneling effects will be correctly and rigorously treated simultaneously. This study will rigorously include quantum effects in the thermodynamic properties of molecular clusters described with realistic interparticle potentials. At the same time, it will address several important aspects of computer simulations such as proper sampling of configuration space and convergence of quantum thermodynamic ensemble averages. The molecular clusters to be considered have been chosen because of their importance in biologically active regions of macromolecular systems. Hence, the theoretical description will contribute to the understanding of intermolecular interactions in specific regions of macromolecular systems.

我们可以了解到很多关于氢键相互作用的重要性 在生物系统中，从与结构，能量 以及分子团簇的热力学性质。 由于 实验中遇到的困难在集群研究，计算机 模拟已经成为理论研究的有力工具， 这些系统的描述。 在此基础上，我们建议研究 几种氢键分子团簇的结构和能量 通过模拟退火过程。 在描述了 这些团簇的势能面，热力学性质， 将使用经典和量子蒙特卡罗技术获得。 与经典蒙特卡罗方法不同，量子蒙特卡罗方法 是完全量子力学的，所以振动的自由度， 非谐性和隧道效应将被正确和严格地 同时治疗。 这项研究将严格包括量子 分子团簇的热力学性质的影响， 真实的粒子间势能 与此同时， 解决计算机模拟的几个重要方面，如适当的 位形空间采样与量子热力学收敛 总体平均值。 要考虑的分子簇是 因为它们在生物活性区域的重要性， 大分子系统 因此，理论描述将 有助于理解分子间的相互作用， 大分子系统的特定区域。