Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

经典和量子系统的分子动力学和蒙特卡罗模拟

• 批准号: 0910943
• 负责人: Bruce Berne
• 金额: $ 46万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910943&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

Bruce Berne of Columbia University is supported by an award from the Theoretical and Computational Chemistry program to pursue theoretical and computational research with a focus on (a) large scale hydrophobicity and its mediation by cosolutes; (b) the role of force in protein unfolding and refolding and in mediating enzymatic reactions ; (c) the development of new efficient methods for sampling rough energy landscapes and new molecular dynamics (MD) methods that build on the multiple time scale methodologies developed in the PI's research group. This research addresses some problems that have long resisted explanation such as an explanation of the Hofmeister series and the mechanism by which urea acts as a denaturant. Topic (b) focuses on molecular mechanisms of protein folding and enzyme reactions under applied force as experimentally studied in force microscopy (AFM). The research has broad applicability in many scientific areas including chemistry, biology, nanoscience and engineering

哥伦比亚大学的布鲁斯伯恩获得了理论和计算化学项目的奖励，以从事理论和计算研究，重点是（a）大规模疏水性及其通过共溶质的介导;（B）力在蛋白质解折叠和重折叠以及介导酶反应中的作用;（c）发展新的有效方法，以采集粗糙的能源景观，以及发展新的分子动力学方法，这些方法是以首席研究员的研究小组发展的多时间尺度方法为基础的。 这项研究解决了一些长期以来一直拒绝解释的问题，如Hofmeister系列的解释和尿素作为变性剂的机制。主题（B）集中在力显微镜（AFM）实验研究的蛋白质折叠和酶反应的分子机制。 该研究在化学、生物学、纳米科学和工程等许多科学领域具有广泛的适用性