RRKM modeling of collision activated reaction/collision induced dissociation experiments: Energy profile determination for phenylethyne incorporation on palladium (II)–phosphinous acid complex

2012 ◽  
Vol 319-320 ◽  
pp. 31-39 ◽  
Author(s):  
Denis Lesage ◽  
Antony Memboeuf ◽  
Yves Gimbert ◽  
Jean-Claude Tabet
Keyword(s):  
Collision Induced Dissociation ◽  
Energy Profile ◽  
Acid Complex ◽  
Phosphinous Acid

scholarly journals Platinum–(phosphinito–phosphinous acid) complexes as bi-talented catalysts for oxidative fragmentation of piperidinols: an entry to primary amines

RSC Advances ◽  
2019 ◽  
Vol 9 (65) ◽  
pp. 37825-37829 ◽  
Author(s):  
Romain Membrat ◽  
Alexandre Vasseur ◽  
Delphine Moraleda ◽  
Sabine Michaud-Chevallier ◽  
Alexandre Martinez ◽  
...  
Keyword(s):  
Hydrogen Transfer ◽  
Primary Amines ◽  
Acid Complex ◽  
Phosphinous Acid

Platinum–(phosphinito–phosphinous acid) complex catalyzes the oxidative fragmentation of hindered piperidinols according to a hydrogen transfer induced methodology.

Gas-Phase Study of Phenylacetylene and Norbornadiene on a Palladium(II) Phosphinous Acid Complex: Importance of the Order of Introduction of the Organic Partners

2009 ◽  
Vol 28 (9) ◽  
pp. 2735-2743 ◽  
Author(s):  
Reddy Thota ◽  
Denis Lesage ◽  
Yves Gimbert ◽  
Laurent Giordano ◽  
Stéphane Humbel ◽  
...  
Keyword(s):  
Gas Phase ◽  
Acid Complex ◽  
Phosphinous Acid ◽  
Phase Study

Pyrantel embonate in mass treatment of ascariasis and comparison with piperazine adipate and santonin-kainic acid complex

1974 ◽  
Vol 12 (2) ◽  
pp. 141 ◽  
Author(s):  
Han Jong Rim ◽  
Joung Hwan Ha ◽  
Joon Sang Lee ◽  
Il Hyun ◽  
Kwang Bon Uh
Keyword(s):  
Kainic Acid ◽  
Mass Treatment ◽  
Acid Complex

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

2019 ◽  
Author(s):  
Bella Grigorenko ◽  
Igor Polyakov ◽  
Alexander Nemukhin
Keyword(s):  
Adenylyl Cyclase ◽  
Bond Cleavage ◽  
Cyclic Adenosine Monophosphate ◽  
Adenosine Monophosphate ◽  
Md Simulations ◽  
Coordination Shell ◽  
Energy Profile ◽  
One Step ◽  
Type V

<p>We report a mechanism of adenosine triphosphate (ATP) to cyclic adenosine monophosphate (cAMP) conversion by the mammalian type V adenylyl cyclase revealed in molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) simulations. We characterize a set of computationally derived enzyme-substrate (ES) structures showing an important role of coordination shells of magnesium ions in the solvent accessible active site. Several stable six-fold coordination shells of Mg<sub>A</sub><sup>2+ </sup>are observed in MD simulations of ES complexes. In the lowest energy ES conformation, the coordination shell of Mg<sub>A</sub><sup>2+ </sup>does not include the O<sub>δ1</sub> atom of the conserved Asp440 residue. Starting from this conformation, a one-step reaction mechanism is characterized which includes proton transfer from the ribose O<sup>3'</sup>H<sup>3' </sup>group in ATP to Asp440 via a shuttling water molecule and P<sup>A</sup>-O<sup>3A</sup> bond cleavage and O<sup>3'</sup>-P<sup>A</sup> bond formation. The energy profile of this route is consistent with the observed reaction kinetics. In a higher energy ES conformation, Mg<sub>A</sub><sup>2+</sup> is bound to the O<sub>δ1</sub>(Asp440) atom as suggested in the relevant crystal structure of the protein with a substrate analog. The computed energy profile initiated by this ES is characterized by higher energy expenses to complete the reaction. Consistently with experimental data, we show that the Asp440Ala mutant of the enzyme should exhibit a reduced but retained activity. All considered reaction pathways include proton wires from the O<sup>3'</sup>H<sup>3' </sup>group via shuttling water molecules. </p>

Survey for Transition of Normal Reaction

2018 ◽  
Vol 5 (3) ◽  
Author(s):  
Hassan Akbari Rahimi
Keyword(s):  
Transition State ◽  
Reactive Intermediates ◽  
The State ◽  
Energy Profile ◽  
Normal Reaction ◽  
Unstable Molecules ◽  
The Difference ◽  
Bond Vibration ◽  
Unstable Molecule ◽  
Profile Diagram

Transition of reaction is a short-lived unstable molecule in a reaction which is formed in between the reaction when reactants change into products. Whereas, transition state is just the state before formation of new molecule (involves breaking of bonds of reactants and formation of new ones) Transition of reaction differs from a transition state in that the intermediate has a discrete lifetime (be it a few nanoseconds or many days), whereas a transition state lasts for just one bond vibration cycle. Intermediates may be unstable molecules (in which case they are called reactive intermediates) or highly stable molecules. The difference between them can be better described through the energy profile diagram.

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