Matthew D Wodrich, Rubén Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
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引用次数: 1
Abstract
In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molassembler module, a graph-based software that provides algorithms for molecular construction of all periodic table elements. With this pipeline, we are able to simultaneously functionalizenand generate ensembles of transition state conformers, which permits facile exploration of the influencenof various substituents on the overall enantiomeric ratio. This allows preconceived back-of-the-envelope designnmodels to be tested and subsequently refined by providing quick and reliable access to energetically low-lyingntransition states, which represents a key step in undertaking in silico catalyst optimization.
期刊介绍:
Journal of Plant Ecology (JPE) serves as an important medium for ecologists to present research findings and discuss challenging issues in the broad field of plants and their interactions with biotic and abiotic environment. The JPE will cover all aspects of plant ecology, including plant ecophysiology, population ecology, community ecology, ecosystem ecology and landscape ecology as well as conservation ecology, evolutionary ecology, and theoretical ecology.