复杂的宏循环优化:将NMR限制与构造分析相结合,以指导基于结构和基于连接体的设计

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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Ajay N Jain1, Alexander C Brueckner2, Christine Jorge2

  • 1Research and Development, BioPharmics LLC, Sonoma County, CA, USA. ajain@jainlab.org.

Journal of computer-aided molecular design
|August 3, 2023
PubMed
概括

优化宏环配体是非常具有挑战性的. 本研究介绍了使用NMR数据和分子相似性的计算方法来预测结合能,改善临床候选者的药物优化.

关键词:
力量 力量 力量 力量连接物菌株 - 连接物菌株宏观循环是一个宏观循环.这就是NMR的NMR.在PD-L1中.冲浪式码头 - 冲浪式码头这是一个eSim系统.

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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