Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides

2013 ◽  
Vol 138 (7) ◽  
pp. 074111 ◽  
Author(s):  
Mandy C. Green ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Joseph S. Francisco ◽  
Lyudmila V. Slipchenko
Keyword(s):  
Interaction Energy ◽  
Hydrogen Abstraction ◽  
Decomposition Analysis ◽  
Pair Interaction ◽  
Open Shell ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Pair Interaction Energy

scholarly journals Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

2015 ◽  
Vol 44 (10) ◽  
pp. 3177-3211 ◽  
Author(s):  
Maximillian J. S. Phipps ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Interaction ◽  
Charge Transfer ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Chemical Components ◽  
Protein Drug ◽  
Interaction Patterns ◽  
Energy Decomposition

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

scholarly journals A comparative study of energetics of ferrocenium and ferrocene

2018 ◽  
Author(s):  
Shawkat Islam ◽  
Feng Wang
Keyword(s):  
Decomposition Analysis ◽  
Open Shell ◽  
Electrostatic Energy ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Quantum Mechanical ◽  
High Symmetry ◽  
Energy Decomposition ◽  
Molecular Electronic ◽  
Repulsive Energy

Ferrocenium (Fc+) inherits a number of molecular/electronic properties from the neutral counterparts’ ferrocene (Fc) including the high symmetry. Both Fc+ and Fc prefer the eclipsed structure (D5h) over the staggered structure (D5d) by an energy of 0.36 kcal·mol-1. The present study using the recently developed excess orbital energy spectrum (EOES) shows that the open shell Fc+ cation exhibits similar conformer dependent configurational changes to the neutral Fc conformer pair. A further energy decomposition analysis (EDA) discloses that the reasons for the preferred structures are different between Fc+ and Fc. The dominant differentiating energy between the Fc+ conformers is the electrostatic energy (EEstat), whereas in neutral Fc, it is the quantum mechanical Pauli repulsive energy (EPauli). Within the D5h conformer of Fc+, the EOES reveals that the -electrons of Fc+ experience more substantial conformer dependent energy changes than the -electrons (assumed the hole is in a β orbital).

Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms

2006 ◽  
Vol 417 (1-3) ◽  
pp. 100-104 ◽  
Author(s):  
Jarosław J. Panek ◽  
Piotr K. Wawrzyniak ◽  
Zdzisław Latajka ◽  
Jan Lundell
Keyword(s):  
Formic Acid ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition
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