SBIR Phase I: Mutable Molecular Surface

* 96-60164康诺利 这个小企业创新研究第一阶段项目将开发计算方法，用于动态重新计算溶剂可访问的分子表面，因为分子改变其构象。耶鲁大学的弗雷德理查兹（Fred Richards）将溶剂可接近的分子表面定义为围绕蛋白质分子的光滑包膜。已发现其在研究蛋白质-蛋白质和药物-蛋白质结合中是有用的。当前计算该表面的方法重新计算整个表面，即使只有一些原子移动。仅针对已经改变的区域重新计算表面将导致计算时间的极大节省，并且将允许交互式分子显示系统的用户改变蛋白质构象并观看表面在接近真实的时间内被重新计算。应用包括（a）蛋白质同源性模型构建，（B）蛋白质工程中的位点特异性诱变，和（c）晶体结构不确定性，其中存在表面氨基酸侧链的几种可能取向。 ***

*** 96-60164 Connolly This Small Business Innovation Research Phase I project will develop computational methods for dynamically recomputing the solvent-accessible molecular surface as the molecule changes its conformation. The solvent-accessible molecular surface has been defined by Fred Richards of Yale University to be a smooth envelope surrounding a protein molecule. It has been found to be useful in studying protein-protein and drug-protein binding. Current methods for computing this surface recompute the entire surface even if just some of the atoms move. Recomputing the surface for just the region that has changed would result in a great savings in computation time and would allow a user of an interactive molecular display system to alter the protein conformation and watch the surface be recomputed in near real time. Applications include (a) protein homology model building, (b) site-specific mutagenesis in protein engineering, and (c) crystallographic structural uncertainty, where there are several possible orientations of a surface amino acid side chain. ***