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Updated: May 10, 2025

Modeling an Enzyme Active Site using Molecular Visualization Freeware
Published on: December 25, 2021
Physics-based modeling in the new era of enzyme engineering
Christopher Jurich1, Qianzhen Shao1, Xinchun Ran1
1Department of Chemistry, Vanderbilt University, Nashville, TN, USA.
Abstract:
Enzyme engineering is entering a new era characterized by the integration of computational strategies. While bioinformatics and artificial intelligence methods have been extensively applied to accelerate the screening of function-enhancing mutants, physics-based modeling methods, such as molecular mechanics and quantum mechanics, are essential complements in many objectives. In this Perspective, we highlight how physics-based modeling will help the field of computational enzyme engineering reach its full potential by exploring current developments, unmet challenges and emerging opportunities for tool development.
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