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111.
Mihalca R van der Burgt YE McDonnell LA Duursma M Cerjak I Heck AJ Heeren RM 《Rapid communications in mass spectrometry : RCM》2006,20(12):1838-1844
A novel set-up for Fourier transform ion cyclotron resonance mass spectrometry (FTICR) is reported for simultaneous infrared multiphoton dissociation (IRMPD) and electron-capture dissociation (ECD). An unmodified electron gun ensures complete, on-axis overlap between the electron and the photon beams. The instrumentation, design and implementation of this novel approach are described. In this configuration the IR beam is directed into the ICR cell using a pneumatically actuated mirror inserted into the ion-optical path. Concept validation was made using different combinations of IRMPD and ECD irradiation events on two standard peptides. The ability to perform efficient IRMPD, ECD and especially simultaneous IRMPD and ECD using lower irradiation times is demonstrated. The increase in primary sequence coverage, with the combined IRMPD and ECD set-up, also increases the confidence in peptide and protein assignments. 相似文献
112.
Vamshikrishna Reddy Sammeta Brian M. Anderson John D. Norris Chad D. Torrice Carstyn Joiner Shubin Liu Haoxi Li Konstantin I. Popov Sean W. Fanning Donald P. McDonnell Timothy M. Willson 《Helvetica chimica acta》2023,106(9):e202300097
Synthetic, structural, and computational approaches were used to solve the puzzle as to how a phenolic nonsteroidal estrogen 1 with only a single H-bond to its receptor was more potent than an isomer 2 which formed an intricate network of H-bonds. Synthesis of a series of substituted phenols revealed that pKa was not a determinant of estrogenic activity. First-principles calculation also failed to explain the difference in activity of 1 and 2 . Molecular dynamics revealed that 1 formed a more stable receptor complex compared to 2 , which may explain its increased activity despite forming fewer apparent H-bonds with the protein. 相似文献