Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides:  Effect of Solvent Molecules†

2006 ◽  
Vol 110 (27) ◽  
pp. 8354-8365 ◽  
Author(s):  
Saron Catak ◽  
Gérald Monard ◽  
Viktorya Aviyente ◽  
Manuel F. Ruiz-López
Keyword(s):  
Reaction Mechanism ◽  
Effect Of Solvent ◽  
Solvent Molecules

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

scholarly journals Photoinduced reactions in zeolites: kinetic motion, environment, and charge stabilization

2002 ◽  
Vol 4 (1) ◽  
pp. 27-33 ◽  
Author(s):  
J. K. Thomas
Keyword(s):  
Charge Trapping ◽  
Zeolite X ◽  
Diffusive Motion ◽  
Effect Of Solvent ◽  
Photoinduced Reactions ◽  
Solvent Molecules ◽  
Charge Stabilization

Photophysical and photochemical methods are used to examine the interior surfaces of zeolite X and Y. These methods are also used to examine the effect of co-adsorbed solvent molecules on photo-induced processes in these zeolites. In particular, the effect of solvent on the diffusive motion in and between the zeolite cages is illustrated. Finally, the unique charge trapping and charge stabilization of the zeolite is shown.

Hydrogenation of maleic acid on nickel-magnesium oxide mixed catalysts and the isotope effect of solvent

1981 ◽  
Vol 46 (9) ◽  
pp. 2043-2051 ◽  
Author(s):  
Rostislav Kudláček ◽  
Jana Rexová
Keyword(s):  
Reaction Mechanism ◽  
Liquid Phase ◽  
Magnesium Oxide ◽  
Isotope Effect ◽  
Maleic Acid ◽  
Solid Phase ◽  
Light Water ◽  
Effect Of Solvent ◽  
Liquid Phase Hydrogenation ◽  
Mixed Catalyst

The activity of nickel-magnesium oxide mixed catalyst in liquid phase hydrogenation was investigated in dependence on the composition of the solid phase and on the preparation procedure. The isotope effect of substitution of light water by heavy water, the kinetic dependences, and the sorbed amount of the reacting maleic acid were examined with a view to deducing the reaction mechanism.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

EFFECT OF SOLVENT ON NONLINEAR REFRACTION INDEX OF 7-HYDROXYQUINOLINE

2001 ◽  
Vol 10 (03) ◽  
pp. 305-309 ◽  
Author(s):  
GUILAN ZHANG ◽  
DONG XIAO ◽  
CHUNLIU ZHAO ◽  
GUOQING TANG ◽  
WENJU CHEN
Keyword(s):  
Laser Pulse ◽  
Nonlinear Refraction ◽  
Picosecond Laser ◽  
Refraction Index ◽  
Picosecond Laser Pulse ◽  
Effect Of Solvent ◽  
Solvent Molecules

Nonlinear refraction index n2 of 7-hydroxyquinoline in different solvents was measured using Z-scan techniques with picosecond laser pulse. The effect of solvent on the nonlinear refraction index n2 of 7-hydroxyquinoline was investigated. The origination of this effect was due to the interaction between 7-hydroxyquinoline and the solvent molecules via H-bond.

The steric effect of solvent molecules in the dissolution of polyacrylonitrile from five different N,N-dimethylformamide derivatives as studied using Raman spectroscopy

Polymer ◽  
1996 ◽  
Vol 37 (3) ◽  
pp. 463-467 ◽  
Author(s):  
Masatomo Minagawa ◽  
Toru Takasu ◽  
Teisuke Morita ◽  
Hiroaki Shirai ◽  
Yoshiaki Fujikura ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Steric Effect ◽  
Effect Of Solvent ◽  
Solvent Molecules
Sign in / Sign up

Export Citation Format

Share Document