Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development.

ABSTRACT: Understanding enzyme mechanisms is essential for unraveling the complex molecular machinery of life. In this review, we survey the field of computational enzymology, highlighting key principles governing enzyme mechanisms and discussing ongoing challenges and promising advances. Over the years, computer simulations have become indispensable in the study of enzyme mechanisms, with the integration of experimental and computational exploration now established as a holistic approach to gain deep insights into enzymatic catalysis. Numerous studies have demonstrated the power of computer simulations in characterizing reaction pathways, transition states, substrate selectivity, product distribution, and dynamic conformational changes for various enzymes. Nevertheless, significant challenges remai

SUBMITTER: Nam K 

PROVIDER: S-EPMC10883025 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature