Radhakrishnan M L
Department of Chemistry and Biochemistry Program, Wellesley College, Wellesley, MA 02481, USA.
Comput Sci Eng. 2021 Nov-Dec;23(6):34-41. doi: 10.1109/mcse.2021.3119764. Epub 2021 Oct 14.
Models are ubiquitous and uniting tools for computational scientists across disciplines. As a computational biophysical chemist, I apply multiple models to understand and predict how molecules recognize and interact with each other in complex, dynamic biological environments. The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) cultivates interest in engaging in models from an multidisciplinary perspective and enables junior scientists to see how computational modeling is a creative and collaborative process. Below, I describe ways, based in part on my own experiences as a CSGF recipient, in which modeling can be used both to understand the molecular world and to excite others about computational science.
模型对于各学科的计算科学家来说无处不在且是统一的工具。作为一名计算生物物理化学家，我应用多种模型来理解和预测分子在复杂、动态的生物环境中如何相互识别和相互作用。美国能源部计算科学研究生奖学金（DOE CSGF）培养了从多学科角度参与模型研究的兴趣，并使初级科学家能够了解计算建模是一个创造性和协作性的过程。下面，我将部分基于自己作为CSGF获得者的经历，描述建模可用于理解分子世界并激发他人对计算科学兴趣的方式。
