SALT EFFECTS IN SOLUTIONS OF PEPTIDES AND NUCLEIC ACIDS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们将使用分子动力学模拟和图解理论两种方法来研究蛋白质和核酸在盐水溶液中的性质。分子动力学模拟将用于解释生物聚合物项目的结构和热力学实验数据。使用最新的经典力场模型，这些系统将使用本实验室开发的程序用分子动力学进行模拟。描述了与这一更新有关的下列正在进行的具有生物化学/生物技术意义的科学项目：1)多肽和蛋白质溶液中的盐效应：非理想行为；2)DNA熔化；3)用积分方程式计算概率密度。这些是一套正在进行的资助项目。最后一次拨款已取得相当大的进展，我们预计在本季度末之前完成补充拨款。一些手稿已经完成并正在完成；这些手稿与代码优化方面的进展一起列在本文档的单独部分中。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We will use 2 methods, molecular dynamics simulations and diagrammatic theory, to study the properties of proteins and nucleic acids in aqueous saline solution. The molecular dynamics simulations will be used to interpret structural and thermodynamic experimental data for the biopolymer projects. Using recent classical force eld models these systems will be simulated with molecular dynamics using programs developed in this lab. The following ongoing scientic projects of biochemical/biotechnological signicance related to the this renewal are described: 1)Salt effects in Peptide and Protein Solutions: non-ideal behavior, 2)DNA melting 3)Evaluation of probability densities by integral equations. These are an ongoing set of funded projects. Considerable progress has been made with the last allocation and we expect to finish the supplemental allocation before the end of this quarter. Several manuscripts have been and are being completed; these are listed in a separate section of this document along with progress on code optimization.