scholarly journals Power transformations improve interpolation of grids for molecular mechanics interaction energies

2018 ◽  
Vol 39 (19) ◽  
pp. 1200-1207 ◽  
Author(s):  
David D. L. Minh
Keyword(s):  
Molecular Mechanics ◽  
Interaction Energies ◽  
Power Transformations

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.

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties
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