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 Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

2018 ◽  
Vol 20 (2) ◽  
pp. 905-915 ◽  
Author(s):  
Jonathan Thirman ◽  
Elric Engelage ◽  
Stefan M. Huber ◽  
Martin Head-Gordon
Keyword(s):  
Charge Transfer ◽  
Bond Strength ◽  
Halogen Bond ◽  
Decomposition Analysis ◽  
Halogen Bonding ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Pauli Repulsion

Variational energy decomposition analysis establishes charge-transfer as the origin of halogen bond strength differences that go against electrostatics.

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

scholarly journals Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

2020 ◽  
Author(s):  
Paul Clabaut ◽  
Ruben Staub ◽  
Joachim Galiana ◽  
Elise Antonetti ◽  
Stephan Steinmann
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Decomposition Analysis ◽  
Function Technique ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Energy Decomposition ◽  
Small Surface ◽  
Many Body Interactions

Water molecules adsorbed on noble metal surfaces are of fundamental interest in surface science, heterogeneous catalysis and as a model for the metal/water interface. Herein, we analyse 27 water structures adsorbed on five noble metal surfaces (Cu, Ag, Au, Pd, Pt) via density functional theory and energy decomposition analysis based on the block localized wave function technique. The structures, ranging from the monomers to ice adlayers, reveal that the charge-transfer from water to the surface is nearly independent from the charge-transfer between the water molecules, while the polarization energies are cooperative. Dense water-water networks with small surface dipoles, such as the sqrt(39) x sqrt(39) unit cell (experimentally observed on Pt(111) ) are favored compared to the highly ordered and popular H<sup>up</sup> and H<sup>down</sup> phases. The second main result of our study is that the many-body interactions, which stabilize the water assemblies on the metal surfaces, are dominated by the polarization energies, with the charge-transfer scaling with the polarization energies. Hence, if an empirical model could be found that reproduces the polarization energies, the charge-transfer could be predicted as well, opening exciting perspectives for force field development.

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