DNA, PROTEIN DNA COMPLEXES, ADSORPTION, LATERAL FORCE, BINDING ENERGY

GRINCH II，直接地图解释。 20世纪80年代初，汤姆 威廉姆斯是GRIP项目的一员，他建造了GRINCH系统 电子密度图的从头算解释。 威廉姆斯 该系统基于Jonathan Greer、卡罗尔约翰逊和 斯坦利·斯旺森（Stanley Swanson），通过标记 局部密度高的脊。 至少有50份该系统的副本 传播到晶体学界。 研究生 当前GRIP项目团队的Juraj Horacek正在重新研究这一点 脊线法从头算电子密度解释 新的，更强大的山脊线发现数学在我们的开发 由大卫埃伯利部门进行医学图像分析。 我们 新的方法是区别于以前的工作，因为我们不简单地 连接关键点，但实际上是追踪高密度的山脊， 通过插值函数。 这应该可以帮助我们避免一些 地图判读中的几种常见错误。 我们希望这项工作 导致电子密度新表示和新的 将其解释为分子结构的方法。 霍拉切克决定放弃或推迟博士学位。工作以 进入康奈尔商学院。 他从五月开始就在做这个项目 直到九月 他可能会在今年夏天再次工作。 我们走着瞧。 我们现在不指望另一个学生来接这个工作;如果没有， 这个子项目将被放弃。

GRINCH II, Direct Map Interpretation. In the early 1980s Tom Williams, while a member of the GRIP project, built the GRINCH system for the ab-initio interpretation of electron density maps. Williams' system was based on work by Drs. Jonathan Greer, Carroll Johnson, and Stanley Swanson for representing electron density by marking the ridges of high local density. At least 50 copies of this system were disseminated to the crystallographic community. Graduate student Juraj Horacek of the current GRIP project team was re-examining this ridge line approach to ab-initio electron density interpretation using new, more powerful ridge line finding mathematics developed in our department by David Eberly for the analysis of medical images. Our new approach is distinguished from prior work in that we do not simply connect critical points but actually trace the ridges of high density through an interpolated function. This should help us avoid some kinds of common errors in map interpretation. We expect this work to lead to both new representations for electron density and to new methodologies for its interpretation as a molecular structure. Horacek decided to abandon or postpone his Ph.D. work in order to enter Cornell Business School. He worked on the project from May until September. He may work on it again this summer. We shall see. We do not now expect another student to pick up this work; if not, this subproject will be abandoned.