Development and application of efficient and accurate methods for computational enzymology

高效准确的计算酶学方法的开发和应用

• 批准号: RGPIN-2016-06658
• 负责人: Lamoureux, Guillaume
• 金额: $ 2.19万
• 依托单位: Concordia University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632381
• 关键词: Development; application; efficient; accurate; methods

Computational enzymology is the study of enzymes and enzymatic reactions using computer simulations. It aims primarily at predicting the structure and energy of the short-lived states along an enzymatic reaction, and at connecting them into an atomically-detailed picture. Because these short-lived states are usually not accessible through experimental techniques, computational enzymology can provide new insights into what makes an enzyme work or into how the activity of an enzyme can be enhanced or inhibited.

计算酶学是利用计算机模拟研究酶和酶促反应的学科。它的主要目的是预测酶促反应中短寿命态的结构和能量，并将它们连接成一幅原子细节图。由于这些短期状态通常无法通过实验技术获得，计算酶学可以为酶的工作原理或如何增强或抑制酶的活性提供新的见解。