PASI: Molecular-Based Multiscale Modeling and Simulation; Montevideo, Uruguay; September 1-14, 2012

1124480 Pfaendtner这个泛美高级研究所（PASI）奖，由美国国家科学基金会和能源部（DOE）联合支持，将于2012年9月1日至14日在乌拉圭蒙得维的亚的巴斯德研究所举行。 由W博士组织。James Pfaendtner和卡梅隆F.艾布拉姆斯分别来自华盛顿西雅图的华盛顿大学和宾夕法尼亚州费城的德雷克塞尔大学的化学工程系，该研究所将解决基于分子的多尺度建模和模拟的问题。 更具体地说，它将被结构化为三个广泛的领域，包括增强的采样，粗粒度建模和罕见事件/速率计算。 总的来说，PASI将让学生同时接触a）新方法的理论基础，B）其实施的算法细节，以及c）使用上述方法的实践。由于多尺度模拟可以用于在原子水平上研究许多系统，因此PASI中教授的方法适用于广泛的科学和技术领域，包括药物设计，生物医学科学和能源科学。 此外，该活动还将对30名学生参与者的研究选择产生重大影响，指导他们在PASI结束后使用NSF Teragrid资源进行研究级计算。

1124480Pfaendtner This Pan-American Advanced Studies Institutes (PASI) award, jointly supported by the NSF and the Department of Energy (DOE), will take place September 1-14, 2012 at the Institute Pasteur in Montevideo, Uruguay. Organized by Dr. W. James Pfaendtner and Dr. Cameron F. Abrams from the Chemical Engineering Departments at the University of Washington in Seattle, Washington and Drexel University in Philadelphia, Pennsylvania respectively, the institute will address the subjects of molecular-based multi-scale modeling and simulation. More specifically, it will be structured into three broad areas that include enhanced sampling, coarse-grained modeling, and rare-events/rate calculations. Overall, the PASI will give students simultaneous exposure to a) the theoretical underpinnings of new methods, b) the algorithmic details of their implementation, and c) hands-on practice using the above-mentioned methods.Because multi-scale simulations can be used to study many systems at the atomic level, the methods taught in this PASI have applicability to a wide range of scientific and technological fields, including drug design, the biomedical sciences and energy science. Furthermore, the activity will also have a significant impact on the research choices of the 30 student participants by providing them with the guidance to use NSF Teragrid Resources to perform research-grade calculations after the PASI is over.