Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction

We present a de novo discovery of an efficient catalyst of the Morita–Baylis–Hillman (MBH) reaction by searching chemical space for molecules that lower the estimated barrier of the rate‐determining step using a genetic algorithm (GA) starting from randomly selected tertiary amines. We identify 435...

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Bibliographic Details

Published in:	Angewandte Chemie International Edition Vol. 62; no. 18; pp. e202218565 - n/a
Main Authors:	Seumer, Julius, Kirschner Solberg Hansen, Jonathan, Brøndsted Nielsen, Mogens, Jensen, Jan H.
Format:	Journal Article
Language:	English
Published:	Germany Wiley Subscription Services, Inc 24.04.2023
Edition:	International ed. in English
Subjects:	active sites algorithms Amines Catalysts Chemical Space Computer applications De Novo Discovery evolution Genetic Algorithm Genetic algorithms Organocatalysis Organocatalysis De Novo Discovery Genetic Algorithm Chemical Space
ISSN:	1433-7851, 1521-3773, 1521-3773
Online Access:	Get full text
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