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DTSTAMP:20260412T120937
DTSTART:20170201T160000
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URL:https://murmitoyen.com/events/vanille/udem/detail/736626-conference-nov
 artis-avec-le-professeur-kendall-houk-ucla
LOCATION:Université de Montréal - Pavillon Roger-Gaudry\, 2900\, chemin d
 e la Tour\, Montréal\, QC\, Canada\, H3T 1J6
SUMMARY:Conférence Novartis avec le Professeur Kendall Houk (UCLA)
DESCRIPTION:Titre : “Dynamics and Mechanisms of Cycloadditions and Sigmat
 ropic Shifts”Endroit : Pavillon Roger-Gaudry\, salle M-415 à 16 h.Hôt
 e : Professeur Shawn Collins
\nCette conférence sera prononcée (en ang
 lais) par le Professeur Kendall Houk de l'Université de Californie\, 
 Los Angeles (UCLA).
\nRésumé : The mechanisms and dynamics of bioorthogo
 nal and enzyme-catalyzed cycloadditions will be discussed. We have develop
 ed a Distortion/Interaction model of reactivity\, and we have performed mo
 lecular dynamics simulations of these and other organic reactions in the g
 as phase and in solution.  The factors controlling reactivities in cycloa
 dditions of use in probing biology will be discussed.  We also propose a 
 dynamical criterion to describe mechanisms of cycloadditions. Concerted (i
 n unison) or stepwise mechanisms are defined in terms of the timing of bon
 ding changes.  For reactions in which two new sigma bonds are formed\, a 
 dynamically concerted reaction is one in which the second bond forms withi
 n 60s fs of the formation of the first bond. A stepwise reaction is one in
  which the second bond begins to form more than 60fs after the first is fo
 rmed.  These criteria have been applied to a variety of bioothogonal cycl
 oadditions\, and mutually orthogonal cycloadditions have been predicted an
 d tested experimentally.  The dynamics of reactions as well as enzyme-cat
 alyzed cycloadditions will be reported.  The influence of solvent and enz
 yme on trajectories will be described.
\nLeading References
\n(1) D. H. Es
 s and K. N. Houk: 'Theory of 1\,3-Dipolar Cycloadditions:  Distortion/Int
 eraction and Frontier Molecular Orbital Models\,' J. Am. Chem. Soc. 2008\,
  130\, 10187-10198.
\n(2) K. Black\, P. Liu\, L. Xu\, C. Doubleday\, and K
 . N. Houk:  'Inaugural Article:  Dynamics\, Transition States\, and Timi
 ng of Bond Formation in Diels-Alder Reactions\,' Proc. Natl. Acad. Sci. US
 A 2012\, 109\, 12860-12865.
\n(3) D. N. Kamber\, Y. Liang\, R. J. Blizzard
 \, F. Liu\, R. A. Mehl\, K. N. Houk\, and J. A. Prescher:  '1\,2\,4-Triaz
 ines Are Versatile Bioorthogonal Reagents\,' J. Am. Chem. Soc. 2015\, 137\
 , 8388-8391.
\n(4) M. N. Narayanam\, Y. Liang\, K. N. Houk\, and J. M. Mur
 phy:  'Discovery of New Mutually Orthogonal Bioorthogonal Cycloaddition P
 airs Through Computational Screening\,' Chem. Sci. 2016\, 7\, 1267-1261.
\
 n(5) A. Patel\, Z. Chen\, Z. Yang\, O. Gutierrez\, H.-w. Liu\, K. N. Houk\
 , and D. A. Singleton:  'Dynamically Complex [6+4] and [4+2] Cycloadditio
 ns in the Biosynthesis of Spinosyn A\,' J. Am. Chem. Soc. 2016\, 138\, 363
 1-3634.
\nInformation supplémentaire
\nBrochure de la conférence
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