MOLECULAR MODELING & STRUCT OF NOVEL NUCLEIC ACID STRUCT MOTIFS

需要用计算方法解决问题的资源 在多肽中，一种核酸生物化学，涉及模拟 盐对结构和动力学的影响。应用程序和 新的模拟方法的发展用来检验这种近似性 分析方法与研究更复杂的系统不符 对于我们目前的理论。我们希望扩展这些超级计算 美国国立卫生研究院资助的项目和国家科学基金会的重大挑战申请 项目。将描述三个正在进行的科学项目：1) 多肽溶液中的盐效应，2)抗病毒三链的形成 寡核苷酸，3)模拟蛋白质溶液的技术。这个 该项目的目标是制作一幅详细和准确的 选定的分子间和分子内分布 水溶液中的生物分子将与新的 实验结构研究，如Xray和 中子衍射差测量和核磁共振/NOE实验

Resources are requested for a computational approach to problems in peptide an nucleic acid biochemistry involving the simulation of the effects of salt on structure and dynamics. Application and development of new simulation methods serves to check the approximate analytic methods and to study more complicated systems inappropriate for our current theories. We hope to extend these supercomputing projects supported by NIH and an NSF Grand Challenge Application project. Three ongoing scientific projects will be described: 1) Salt effect in Peptide Solutions, 2) Antiviral Triplex forming Oligonucleotides, 3) Techniques for Simulating Protein Solutions. The goal of the project is to produce a detailed and accurate picture of selected inter- and intramolecular distributions for the chosen biomolecules in aqueous solution which will be compared with new experimental structural studies such as those produced by Xray and neutron diffraction difference measurements and NMR/NOE e xperiments.