STRUCTURE, ENERGETICS, AND THERMODYNAMICS OF HYDROGEN BONDED MOLECULAR CLUSTERS

关于氢键相互作用的重要性可以了解很多 在生物系统中，来自与结构、能量相关的研究 和分子簇的热力学性质。 由于 集群研究、计算机中遇到的实验困难 模拟已成为理论研究中的强大工具 此类系统的描述。 基于此，我们建议研究 几种氢键分子簇的结构和能量学 通过模拟退火程序。 表征后 这些团簇的势能表面、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，因此振动自由度， 非谐性和隧道效应将被正确且严格地 同时治疗。 这项研究将严格包括量子 所描述的分子簇热力学性质的影响 具有真实的粒子间势。 同时，它将 解决计算机模拟的几个重要方面，例如适当的 配置空间的采样和量子热力学的收敛 整体平均数。 要考虑的分子簇是 选择它们是因为它们在生物活性区域中的重要性 大分子系统。 因此，理论描述将 有助于理解分子间相互作用 大分子系统的特定区域。

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.