1. Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems.
- Author
-
Kar RK
- Subjects
- Pharmaceutical Preparations, Molecular Dynamics Simulation
- Abstract
Hybrid quantum mechanics/molecular mechanics (QM/MM) is one of the most reliable approaches for accurately modeling and studying the complex pharmaceutical discovery system. Classical mechanics has significantly accelerated the drug discovery process in the past decade. However, the current challenge is the large pool of false positives, which require extensive validation. Hybrid QM/MM is an effective solution for accurately studying ligand binding, structural mechanisms, free energy evaluation, and spectroscopic characterization. This article highlights the methodological details relevant to cost-effective hybrid QM/MM methods. This approach, combined with traditional pharmacoinformatics methods, could be a reliable strategy to balance the cost and accuracy of the calculations., Competing Interests: Declaration of Competing Interest The author have no conflicts of interest to declare., (Copyright © 2022 Elsevier Ltd. All rights reserved.)
- Published
- 2023
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