首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Determination of noncovalent docking by infrared spectroscopy of cold gas-phase complexes
Authors:Garand Etienne  Kamrath Michael Z  Jordan Peter A  Wolk Arron B  Leavitt Christopher M  McCoy Anne B  Miller Scott J  Johnson Mark A
Institution:Sterling Chemistry Laboratory, Yale University, Post Office Box 208107, New Haven, CT 06520, USA.
Abstract:Multidentate, noncovalent interactions between small molecules and biopolymer fragments are central to processes ranging from drug action to selective catalysis. We present a versatile and sensitive spectroscopic probe of functional groups engaged in hydrogen bonding in such contexts. This involves measurement of the frequency changes in specific covalent bonds upon complex formation, information drawn from otherwise transient complexes that have been extracted from solution and conformationally frozen near 10 kelvin in gas-phase clusters. Resonances closely associated with individual oscillators are easily identified through site-specific isotopic labeling, as demonstrated by application of the method to an archetypal system involving a synthetic tripeptide known to bind biaryl substrates through tailored hydrogen bonding to catalyze their asymmetric bromination. With such data, calculations readily converge on the plausible operative structures in otherwise computationally prohibitive, high-dimensionality landscapes.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号