TWO TITAN WORKSTATIONS

应用先进的图形学和快速的计算机是一个重要的工具， 对大分子系统的研究。 它大大有助于 对生物分子结构和动力学的分子水平理解。 计划中的计算项目将从泰坦中受益匪浅 计算机可以分为两大类：i. 电子 结构计算; ii. 原子核的动力学 势能面 第一类属于从头算 环境对核苷酸影响的研究 生物小分子的从头计算力场。 计算对于解释实验结果是必不可少的。 LeBreton和T.凯德林 研究 将与紫外光电子 光谱学，力场研究将有助于量化 振动圆二色性（VCD）结果的分析。 第二类属于以下主题的研究：一。 血红蛋白中的配体扩散，ii. 大型非线性系统简正模态分析 生物聚合物; iii. 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， 详细的分子水平的配体的扩散坐标， 血红蛋白。 在（ii）大生物分子的正常模式研究中， 使用经验势将有助于解释VCD光谱， 提出了该技术的理论基础。 （iii）直接 将进行光散射数据的反演。 上面提到的项目需要高速度、大内存、大 大容量存储器，在大学计算中不可用， 设施 因此，专用机器对于追求 上述研究。

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.