Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallelab initioHF/MP2, DFT, and polarizable molecular mechanics study

2004 ◽  
Vol 25 (6) ◽  
pp. 823-834 ◽  
Author(s):  
Nohad Gresh ◽  
Sherif A. Kafafi ◽  
Jean-François Truchon ◽  
Dennis R. Salahub
Keyword(s):  
Molecular Mechanics ◽  
Intramolecular Interaction ◽  
Interaction Energies ◽  
Correlation Effects

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

2015 ◽  
Vol 119 (30) ◽  
pp. 9477-9495 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Sponer ◽  
Mike Devereux ◽  
Konstantinos Gkionis ◽  
Benoit de Courcy ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Intermolecular Interaction ◽  
Interaction Energies

STRUCTURES AND ENERGETICS OF PORPHYRIN-FULLERENE SUPRAMOLECULAR COMPLEXES

2006 ◽  
Vol 05 (03) ◽  
pp. 665-684 ◽  
Author(s):  
CONGMIN KANG ◽  
ZHENYANG LIN
Keyword(s):  
Molecular Mechanics ◽  
Van Der Waals ◽  
Van Der Waals Force ◽  
Supramolecular Complexes ◽  
Porphyrin Ring ◽  
Interaction Energies ◽  
Molecular Mechanics Calculations

In this paper, the structures and energetics of porphyrin-fullerene supramolecular complexes have been investigated theoretically via molecular mechanics calculations on complexes having different porphyrins. The results of the calculations allow us to delineate the effect of the substituents on the porphyrin ring on the porphyrin-fullerene interaction energies. The calculations also allow us to understand how the van der Waals force affects the structures of the 2:1, 2:2, and 3:1 supramolecular complexes.

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