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Steroselectivity of Synthetically Valuable Enzyme Catalysts

Steroselectivity of Synthetically Valuable Enzyme Catalysts
有合成价值的酶催化剂的立体选择性
批准号：
9884779
负责人：
KENDALL N HOUK
金额：
$28.97万
依托单位：
UNIVERSITY OF CALIFORNIA LOS ANGELES
依托单位国家：
美国
项目类别：
财政年份：
2018
资助国家：
美国
项目状态：
已结题
起止时间：
2018-04-01 至 2022-02-28
来源：
https://reporter.nih.gov/project-details/9884779
关键词：
AcidsActive SitesAlcoholsAldehydesAminesAmino Acid SequenceAntibioticsBeta CarbolinesBiochemical ReactionBiologyChemicalsCollaborationsComplexComputational TechniqueComputing MethodologiesDiels Alder reactionDistalElementsEngineeringEnzymesFiltrationFree EnergyGoalsHot SpotIndustrializationIntuitionKetonesKineticsLaboratoriesLocationMethodsMutationOxidesPathway interactionsPharmacologic SubstancePhysical condensationPrincipal Component AnalysisProcessProductionProtein EngineeringProtocols documentationReactionReagentResearchResolutionSamplingSequence AlignmentStrictosidine synthaseSystemTestingTransaminasesanalogbasecatalystcombinatorialcomparativecycloadditiondecalindesignflexibilityimprovedmolecular dynamicsmutantnovelprogramsprotein foldingpyridine

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英文摘要
Project Abstract This research program develops and applies state-of-the-art computational methods to understand stereoselectivities of enzyme catalysts for reactions of high synthetic value. The control of stereoselectivity is an essential feature of efficient synthesis, and this program provides explanations of the origins of these selectivities and builds on these to predict new enzyme catalysts for stereoselective reactions. Collaborators test these predictions. These are critical elements in the synthesis of effective pharmaceutical agents.
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