scholarly journals Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site

2016 ◽  
Vol 1078 ◽  
pp. 146-162 ◽  
Author(s):  
A. Katherine Hatstat ◽  
Mallory Morris ◽  
Larryn W. Peterson ◽  
Mauricio Cafiero
Keyword(s):  
Ab Initio ◽  
Active Site ◽  
Electronic Interaction ◽  
Interaction Energies ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Ab Initio Study of Solvent Effects on Rate of 1,3-Dipolar Cycloadditions of Benzonitrile Oxide and Various Dipolarophiles

2003 ◽  
Vol 2003 (2) ◽  
pp. 91-95 ◽  
Author(s):  
E. Rajaeian ◽  
M. Monajjemi ◽  
M.R. Gholami
Keyword(s):  
Hydrogen Bonding ◽  
Oxygen Atom ◽  
Water Molecule ◽  
Ab Initio ◽  
Solvent Effects ◽  
Transition States ◽  
Molecular Orbital Calculations ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Dipolar Cycloadditions

Ab initio molecular orbital calculations have been used to investigate the structures and the transition states of 1,3-dipolar cycloadditions between benzonitrile oxide with ethylene, cyclopentene, acrylonitrile and tetracyanoethylene in heptane and water: calculations reveal enhanced hydrogen bonding of a water molecule to the transition states for the cycloaddition 1,3-dipolar of reaction of benzonitrile oxide with cyclopentene, the optimal interaction energies being 0.7 kcal/mol more favourable for hydrogen bonding to the oxygen atom in the transition states than for the reactants.

scholarly journals Ab initio study of the structure and energetic of pyridine dimers

2013 ◽  
Vol 6 (2) ◽  
pp. 187-193 ◽  
Author(s):  
Vladimir Sladek ◽  
Michal Ilčin
Keyword(s):  
Ab Initio ◽  
Strong Correlation ◽  
Stabilization Energy ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Future Studies ◽  
Electrostatic Contribution ◽  
Stabilization Energies

Abstract Strong correlation of stabilization energies of π-stacked pyridine and fluorinated pyridine dimers with various relative orientations is presented. Four possible orientations of the monomers were considered. A SAPT decomposition of the interaction energies is presented and briefly discussed. The dominant electrostatic contribution to the stabilization energy is found in some dimers and its possible origin is addressed in the discussion. An outline of possible future studies is introduced.

Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo

2001 ◽  
Vol 3 (5) ◽  
pp. 657-663 ◽  
Author(s):  
W. Andrzej Sokalski ◽  
Paweł Kedzierski ◽  
Jolanta Grembecka
Keyword(s):  
Ab Initio ◽  
Active Site ◽  
Physical Nature ◽  
Ab Initio Study ◽  
Enzyme Active Site

Ab initio study of the (BH)2 dimer

1980 ◽  
Vol 45 (12) ◽  
pp. 3270-3282 ◽  
Author(s):  
Miroslav Urban ◽  
Soňa Hrivnáková ◽  
Pavel Hobza
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Interaction Energy ◽  
Multipole Expansion ◽  
Coulomb Energy ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Linear Arrangement ◽  
Total Interaction Energy ◽  
Total Interaction

The total interaction energy between two BH molecules was calculated as a sum of the SCF and correlation interaction energies. The latter was obtained either semiempirically or by the 2nd and 3rd order perturbation theory. It appeared to be the main contribution to the total interaction energy with some geometries. Important differences in the SCF interaction energy of different geometrical configurations of the dimer were explained by the utilization of higher terms of the Coulomb energy multipole expansion. Unexpectedly the geometry of highest stability does not correspond to the linear arrangement of the dimer but rather to the T-shaped structure.

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