Determination of the number of active sites in the metathesis reactions of 1-hexene and cyclopentene on the WC16 -Sn(CH3)4 catalytic system by an isotope method

1986 ◽  
Vol 35 (12) ◽  
pp. 2573-2575
Author(s):  
G. V. Isagulyants ◽  
A. P. Klimov ◽  
L. I. Kovalenko ◽  
V. M. Kogan
Keyword(s):  
Catalytic System ◽  
Active Sites ◽  
Isotope Method ◽  
Metathesis Reactions

Nonlinear Vibrations in a 2-Dimensional Protein Cluster Model with Linear Bonds

2000 ◽  
Vol 214 (1) ◽  
Author(s):  
E.G. Shidlovskaya ◽  
L. Schimansky-Geier ◽  
Yu.M. Romanovsky
Keyword(s):  
Active Site ◽  
Internal Resonance ◽  
Cluster Model ◽  
Active Sites ◽  
Nonlinear Vibrations ◽  
Nonlinear Phenomena ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Two Dimensional Model

A two dimensional model for the substrate inside a pocket of an active site of an enzyme is presented and investigated as a vibrational system. The parameters of the system are evaluated for α-chymotrypsin. In the case of internal resonance it is analytically and numerically shown that the energy concentrated on a certain degree of freedom might be several times larger than in the non-resonant case. Additionally, the system is driven by harmonic excitations and again energy due to nonlinear phenomena is redistributed inhomogeneously. These results may be of importance for the determination of the rates of catalytic events of substrates bound in pockets of active sites.

Analysis of the Chemical Sucrose Determination of Extracellular Fluid Volume Using C14-Labeled Sucrose

1957 ◽  
Vol 188 (3) ◽  
pp. 568-570 ◽  
Author(s):  
Charles S. Harrison ◽  
Kenneth T. Faler
Keyword(s):  
Extracellular Fluid ◽  
Fluid Volume ◽  
Extracellular Fluid Volume ◽  
Disappearance Rate ◽  
Isotope Method

An isotope method is presented which allows the disappearance rate of sucrose to be followed for 4 hours. The disappearance slope was found to be an ever changing one over this period of time. Extracellular fluid volume determinations based upon extrapolation of the disappearance rates of sucrose are questioned.

scholarly journals Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3312 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Active Regions ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Global And Local

A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group.

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