So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Frushicheva, Maria P.; Cao, Jie; Warshel, Arieh researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Safety of 1,2-Benzisoxazole.They published the article 《Challenges and Advances in Validating Enzyme Design Proposals: The Case of Kemp Eliminase Catalysis》 about this compound( cas:271-95-4 ) in Biochemistry. Keywords: Kemp eliminase computer design valence bond. We’ll tell you more about this compound (cas:271-95-4).
One of the fundamental challenges in biotechnol. and biochem. is the ability to design effective enzymes. Despite recent progress, most of the advances on this front have been made by placing the reacting fragments in the proper places, rather than by optimizing the preorganization of the environment, which is the key factor in enzyme catalysis. Thus, rational improvement of the preorganization would require approaches capable of evaluating reliably the actual catalytic effect. This work considers the catalytic effects in different Kemp eliminases as a benchmark for a computer-aided enzyme design. It is shown that the empirical valence bond provides a powerful screening tool, with significant advantages over current alternative strategies. The insights provided by the empirical valence bond calculations are discussed with an emphasis on the ability to analyze the difference between the linear free energy relationships obtained in solution and those found in the enzymes. We also point out the trade-off between the reliability and speed of the calculations and try to determine what it takes to realize reliable computer-aided screening.
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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI