Unraveling the Structure-Function Relationship and Mechanism of an Important Spiro-Forming Nitrilase Using Metadynamics and Quantum Molecular Dynamics
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The nitrilase from Bacillus safensis (BsNIT) is a spiro-forming enzyme with significant potential in the bioremediation of nitrile pollutants such as benzonitrile and glutaronitrile. Despite its environmental and industrial relevance, its structure-function re... ...
