Role of metals in enzymatic reaction. Part 1.—Kinetics of complex formation in model systems involving magnesium and 8-hydroxyquinoline

1966 ◽  
Vol 62 (0) ◽  
pp. 1236-1248 ◽  
Author(s):  
D. N. Hague ◽  
M. Eigen
Keyword(s):  
Complex Formation ◽  
Enzymatic Reaction ◽  
Model Systems ◽  
Kinetics Of

Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model

2000 ◽  
Vol 65 (5) ◽  
pp. 631-643 ◽  
Author(s):  
Petr Bouř ◽  
Vladimír Král
Keyword(s):  
Complex Formation ◽  
Ab Initio ◽  
Polar Solvent ◽  
Molecular Shape ◽  
Conformational Flexibility ◽  
Model Systems ◽  
Dna Complexes ◽  
Solvent Model ◽  
Dna Complex

Model systems related to non-covalent minor groove DNA complexes with distamycin analogues were investigated using the Turbomole and Gaussian quantum chemical packages. The role of molecular shape, electrostatic field and conformer energies in the complex formation was discussed. The ab initio calculations included the COSMO solvent model. If compared to vacuum computations, polar solvent significantly destabilizes such complexes and increases conformational flexibility of distamycin. The DNA complex formation appears to be driven mainly by entropy lowering and complementarity of molecular shapes. The NH moiety of the amide group preferably points to the base pair according to the computations, in agreement with experimental data.

Role of Complex Formation in the Polymerization Kinetics of Modified Epoxy−Amine Systems

2005 ◽  
Vol 38 (6) ◽  
pp. 2281-2288 ◽  
Author(s):  
Steven Swier ◽  
Guy Van Assche ◽  
Wendy Vuchelen ◽  
Bruno Van Mele
Keyword(s):  
Complex Formation ◽  
Polymerization Kinetics ◽  
Epoxy Amine ◽  
Modified Epoxy ◽  
Kinetics Of

Art is long and time is fleeting: the current problems and future prospects for time-resolved enzyme crystallography

1992 ◽  
Vol 340 (1657) ◽  
pp. 323-334 ◽  
Keyword(s):  
Enzymatic Reaction ◽  
Site Directed Mutagenesis ◽  
Kinetic Measurements ◽  
Laue Diffraction ◽  
Time Resolved ◽  
X Ray Crystallography ◽  
Time Regime ◽  
Kinetics Of ◽  
State Kinetic

I offer comments on the challenges and problems of the future based on the papers in this volume. First, the requirement of the Laue technique for a very well-ordered crystal is a major obstacle to many studies. Efforts to ease this problem are needed. Secondly, the fundamental issues in time-resolved crystallography are now chemical rather than crystallographic. Methods for the rapid initiation of many reactions must be developed. Thirdly, it is imperative that the kinetics of the process in question be studied in the crystal before any diffraction experiments are done. We need better ways to make those solid state kinetic measurements. Fourthly, we should make use of combined methods, such as cryoenzymology plus Laue diffraction or site-directed mutagenesis plus Laue diffraction, to bring many processes into the time regime in which we currently can work. Fifthly, we have to be able to deconvolute diffraction data that come from a mixture of two or three discrete species. Finally, no matter how powerful our synchrotrons get, it seems to me that some of the most important events in any enzymatic reaction are not going to be accessible: consider the formation and decomposition of a transition state as an example. I close by discussing the role of computational biochemistry in filling in those frames of our enzymatic movie that we cannot observe directly by time-resolved X-ray crystallography.

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