Probing the principles of dynamics and energy transfer in proteins

波士顿大学的John Straub获得了理论和计算化学计划的奖项，用于研究蛋白质中能量转移的理论方法的发展。 目前正朝着三个方向努力：（1）将振动能量弛豫（VER）理论扩展为适合于描述多个强相互作用模式的理论;（2）正在开发使用短时间从头算和QM/MM动力学的肽和蛋白质VER特性的理论模型;（3）正在开发适合于研究蛋白质集体模式的理论模型。 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革命。 这项研究的一个重要目标是发展计算方法，可以准确地描述蛋白质的动力学，并阐明能量转移过程在确定蛋白质功能中的作用。 通过发展这些类型的见解，并通过PI的共同努力，使来自代表性不足群体的学生参与其研究，这项工作正在产生更广泛的影响。 PI还通过为研究生组织成功的暑期学校，参与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.