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 Williams 作为 GRIP 项目的成员，构建了 GRINCH 系统 用于电子密度图的从头算解释。 威廉斯的 系统是基于博士的工作。乔纳森·格里尔、卡罗尔·约翰逊和 Stanley Swanson 通过标记来表示电子密度 高局部密度的山脊。 该系统至少有 50 个副本 传播到晶体学界。 研究生 当前 GRIP 项目团队的 Juraj Horacek 正在重新审视这一点 使用脊线方法从头算电子密度解释 我们开发的新的、更强大的山脊线寻找数学 David Eberly 的部门负责医学图像分析。 我们的 新方法与以前的工作的区别在于我们不简单地 连接关键点但实际上追踪高密度的山脊 通过插值函数。 这应该可以帮助我们避免一些 地图解释中的常见错误类型。 我们期望这项工作能够 导致电子密度的新表示和新的 将其解释为分子结构的方法。 霍拉塞克决定放弃或推迟他的博士学位。工作以便 进入康奈尔商学院。 他从五月份就开始从事这个项目 直到九月。 今年夏天他可能会再次进行这项工作。 我们将会看到。 我们现在不期望其他学生接手这项工作；如果没有， 该子项目将被放弃。

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.