Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design
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AbstractWe demonstrate how a full QM/MM derivatization of the recently developed GOCAT model can be utilized in the global optimization of molecular embeddings. To this end, we provide two distinct examples: An $$\text {S}_\text {N}2$$ S N 2 reaction, and one enzymatic example of recent interest, the ketosteroid isomerase. These serve us to highlight the advantages of such an approach and sketch the roadmap for further improvements.
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pp. 12589-12593
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2016 ◽
Vol 291
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pp. 20911-20923
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2013 ◽
Vol 110
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pp. E2552-E2561
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