Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems

2016 ◽  
pp. 124-133
Keyword(s):  
Periodic Systems ◽  
Fukui Functions

Erratum - Frustration in periodic systems : exact results for some 2D ising models

1979 ◽  
Vol 40 (10) ◽  
pp. 1024-1024
Author(s):  
G. André ◽  
R. Bidaux ◽  
J.-P. Carton ◽  
R. Conte ◽  
L. de Seze
Keyword(s):  
Ising Models ◽  
Periodic Systems ◽  
Exact Results

Further research for sensitivity analyses of discrete periodic systems

AIAA Journal ◽  
1999 ◽  
Vol 37 ◽  
pp. 653-656
Author(s):  
Ying Gu ◽  
Lifen Chen ◽  
Wenliang Wang
Keyword(s):  
Sensitivity Analyses ◽  
Periodic Systems

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

2019 ◽  
Author(s):  
Javier Oller ◽  
David A. Sáez ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Carbon Dioxide ◽  
Aqueous Solution ◽  
Molecular System ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Stable Conformation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Dynamics Simulations ◽  
Fixation Of Carbon Dioxide

<div><div><div><p>Local reactivity descriptors such as atom condensed Fukui functions are promising computational tools to study chemical reactivity at specific sites within a molecule. Their applications have been mainly focused on isolated molecules in their most stable conformation without considering the effects of the surroundings. Here, we propose to combine QM/MM Born-Oppenheimer molecular dynamics simulations to obtain the microstates (configurations) of a molecular system using different representations of the molecular environment and calculate Boltzmann weighted atom condensed local reac- tivity descriptors based on conceptual DFT. Our approach takes the conformational fluctuations of the molecular system and the polarization of its electron density by the environment into account allowing us to analyze the effect of changes in the molecular environment on reactivity. In this contribution, we apply the method mentioned above to the catalytic fixation of carbon dioxide by crotonyl-CoA carboxylase/reductase and study if the enzyme alters the reactivity of its substrate compared to an aqueous solution. Our main result is that the protein en- vironment activates the substrate by the elimination of solute-solvent hydrogen bonds from aqueous solution in the two elementary steps of the reaction mechanism: the nucleophilic attack of a hydride anion from NADPH on the α, β unsaturated thioester and the electrophilic attack of carbon dioxide on the formed enolate species.</p></div></div></div>

Optimization problems for periodic systems

2009 ◽  
Vol 45 (11) ◽  
pp. 1162-1188 ◽  
Author(s):  
F. A. Aliev ◽  
V. B. Larin
Keyword(s):  
Optimization Problems ◽  
Periodic Systems
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