TWO TITAN WORKSTATIONS

先进图形学和快速计算机的应用是解决这一问题的重要工具 对大分子系统的研究。它在很大程度上有助于 分子水平上对生物分子结构和动力学的理解。 计划中的计算项目将从土卫六中受益匪浅 计算机可分为两大类：一、电子计算机 结构计算；给定条件下原子核的动力学 势能面。属于第一类的是从头算 环境对核苷酸的影响及生物多样性的研究 生物小分子从头算力场的计算。 这些计算对于解释实验数据是必不可少的。 在P.LeBreton和T.Keiderling组中得到的结果。这项研究 将与紫外光电子结合进行核苷酸的研究 光谱学和力场研究将有助于量化 振动圆二色谱(VCD)结果分析。 属于第二类的是以下课题的研究：1. 配体在血红蛋白中的扩散，II。大型结构的简正波分析 生物聚合物；光散射数据的拉普拉斯反演。 在(I)中，将开发一种新的模拟方法来搜索 分子细节水平配基的扩散坐标 血红蛋白。在(II)中，生物大分子的简正波研究 使用经验势将有助于解释VCD谱，并将 提出了该技术的理论基础。在(Iii)中直接 将进行光散射数据的反演。 上述项目要求高速度、大内存、大容量 大学里没有的海量存储设备 设施。因此，专用机器对于追求 以上研究。

Application of advanced graphics and fast computers is an important tool in the study of large molecular systems. It contributes considerably to the molecular level understanding of biomolecular structure and dynamics. The planned computational projects which will benefit great from the TITAN computer can be divided into two major categories: i. electronic structure calculations; ii. the dynamics of the nuclei on a given potential energy surface. To the first category belong the ab-initio studies of the influence of the environment on nucleotides and the calculation of ab-initio force fields of small biological molecules. The calculations are essential for the interpretation of the experimental results obtained in the groups of P. LeBreton and T. Keiderling. The study of nucleotides will be performed in conjunction with UV photoelectron spectroscopy, and the force field studies will help in quantifying the analysis of the Vibrational Circular Dichroism (VCD) results. To the second category belong the studies of the following subjects: i. ligand diffusion in hemoglobin, ii. the normal mode analysis of large biopolymers; iii. the Laplace inversion of light scattering data. In (i) a new simulation methodology will be developed to search on the molecular level of detail the diffusion coordinate of a ligand in hemoglobin. In (ii) the normal mode study of large biological molecules using empirical potentials will help in interpreting VCD spectra and will advance the theoretical foundation of the technique. In (iii) direct inversion of light scattering data will be performed. The above mentioned projects require high speed, large memory, and large mass storage which are not available at the university computational facilities. The dedicated machine is therefore essential to pursue the above studies.