Probing the principles of dynamics and energy transfer in proteins

波士顿大学（Boston University）的约翰·斯特劳布（John Straub）获得了理论与计算化学计划（Theoretical and Computational Chemistry Program）的一项奖项，以表彰他对研究蛋白质能量传递的理论方法的发展所做的研究。研究的方向有三个：(1)将振动能量弛豫理论扩展为适合描述多重强相互作用模态的理论；(2)利用短时ab - into和QM/MM动力学建立了多肽和蛋白质VER特性的理论模型；(3)适合研究蛋白质集体模式的理论模型正在开发中。在原子水平上模拟蛋白质动力学的能力导致了分子生物物理化学领域的一场革命。本研究的一个基本目标是开发能够准确描述蛋白质动力学的计算方法，并阐明能量传递过程在决定蛋白质功能中的作用。通过这些类型的见解的发展，以及通过PI的共同努力，让来自代表性不足群体的学生参与他的研究，这项工作正在产生更广泛的影响。PI还通过组织成功的研究生暑期学校，与下一代科学家分享蛋白质动力学研究的基本工具。

John Straub of Boston University is supported by an award from the Theoretical and Computational Chemistry Program for research on the development of theoretical methods to study energy transfer in proteins. Three directions are being pursued: (1) a theory of vibrational energy relaxation (VER) is being extended to a theory appropriate for the description of multiple strongly interacting modes; (2) a theoretical model of VER properties of peptides and proteins using short time ab inito and QM/MM dynamics is being developed; and (3) theoretical models suitable for the study of collective modes in proteins are being developed. The ability to simulate the dynamics of proteins at the atomic level has led to a revolution in the field of molecular biophysical chemistry. An essential goal of this research is the development of computational methods that can accurately describe the dynamics of proteins and shed light on the role of energy transfer processes in determining protein function. The work is having a broader impact through development of these types of insights and through the concerted efforts of the PI to involve students from under-represented groups in his research. The PI is, as well, involved in sharing the basic tools of protein dynamics research with the next generation of scientists through the organization of a successful summer school for graduate students.