CAREER: Advancing Simulation Methods for Long Time-Scale Chemical and Biological Events

路易斯安那州立大学和A M学院的陈斌获得了一项职业奖的支持，他开发了聚集体积偏差蒙特卡罗（AVBMC）方法，用于研究各种罕见的化学和生物事件。 AVBMC算法正在通过添加直方图重加权和其他先进技术以及将AVBMC集成到从头算框架中来定制以适应各个系统。 新的模拟方法正被应用于蛋白质结晶问题，以努力理解最近的实验研究，并旨在改善蛋白质结晶的努力。CAREER项目还包括一个教育组成部分，将信息技术和尖端研究成果以电影的形式带入课堂，在分子尺度上展示真实的世界现象。 这些模拟被用于科学专业和非专业的课程。该项目由化学系的理论和计算化学项目支持，由分子和细胞生物科学系的分子生物物理学项目共同资助。

Bin Chen of Louisiana State University and A&M College is supported by a CAREER award to develop the aggregation-volume-bias Monte Carlo (AVBMC) approach for research on a wide range of rare chemical and biological events. The AVBMC algortihm is being tailored to fit individual systems by adding histogram-reweighting and other advanced techniques and by integrating AVBMC into an ab initio framework. The new simulation methods are being applied to the problem of protein crystallization in an effort to understand recent experimental studies and are designed to improve protein crystallization efforts.The CAREER project also involves an educational component that brings information technology and cutting-edge research results into the classroom in the form of movies which illustrate real world phenomena at the molecular scale. These simulations are being used in courses for both science majors and non-majors.This project is supported by the Theoretical and Computational Chemistry program of the Division of Chemistry, with co-funding from the Molecular Biophysics program of the Division of Molecular and Cellular Biosciences.