Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

哥伦比亚大学的布鲁斯·伯尔尼（Bruce Berne）获得了理论与计算化学项目的一项奖励，从事理论和计算研究，重点关注(a)大规模疏水性及其由co溶质介导；(b)力在蛋白质展开和再折叠以及介导酶促反应中的作用；(c)在PI研究小组开发的多时间尺度方法的基础上，开发新的有效的粗能量景观采样方法和新的分子动力学（MD）方法。这项研究解决了一些长期以来难以解释的问题，例如对Hofmeister系列的解释以及尿素作为变性剂的机制。主题(b)着重于在力显微镜（AFM）下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、纳米科学和工程等诸多科学领域具有广泛的适用性

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