Electronegativity

Iczkowski, Raymond P.; Margrave, John L.

doi:10.1021/ja01478a001

Cited by 765 publications

(407 citation statements)

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“…In this study DFT based descriptors like frontier orbital energies, global hardness, 22 softness, 22 electronegativity, 23 chemical potential, electrophilicity index, 24 total energy, frontier orbital densities, molar refractivity, solvent assessable surface area and molecular weight were calculated. Multiple linear regression analyses were used to develop the QSAR model but initially no signifant results were found.…”

Section: Resultsmentioning

confidence: 99%

Docking and Quantum Mechanics-Guided CoMFA Analysis of b-RAF Inhibitors

Muddassar¹,

Pasha²,

Yoo³

et al. 2008

Bulletin of the Korean Chemical Society

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Pyrazine derivatives bind to b-RAF receptor which is important in cancer therapy. The ligand-receptor interactions have been studied by comparative molecular field analysis (CoMFA) and molecular docking methods. Applying conventional ligand-based alignment schemes for the whole set was not successful. However, QM and DFT results suggested that some ligands have electrostatic interaction while others have steric interactions. On the basis of these results, we divided the dataset into two subsets. Electrostatic effect was found to be important in one set while steric effect for the other. Best docking modes were obtained for each subset based on the available crystal structure. These receptor-guided CoMFA models propose an interesting possibility which is difficult to obtain otherwise. i.e., in one binding mode the electrostatic interaction plays a key role for one subset (q 2 = 0.46, r 2 = 0.98), while in another binding mode steric effect is important with another subset (q 2 = 0.43, r 2 = 0.74).

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Section: Resultsmentioning

confidence: 99%

Docking and Quantum Mechanics-Guided CoMFA Analysis of b-RAF Inhibitors

Muddassar¹,

Pasha²,

Yoo³

et al. 2008

Bulletin of the Korean Chemical Society

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“…The other expansion coefficients are frequently interpreted in terms of physical quantities such as chemical potential and hardness. [4][5][6][24][25][26][27][28][29][30][31] The quadratic form has the virtue of simplicity and works adequately when the range of R is small enough to prevent q from changing appreciably.…”

Section: 13-20mentioning

confidence: 99%

An empirical charge transfer potential with correct dissociation limits

Valone

Atlas

2004

The Journal of Chemical Physics

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The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262Phys. 52, (1970] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for large-scale simulations. A two-state model is explored. The main features of the model are: (1) Explicit decomposition of the total system electron density is invoked; (2) The charge is defined through the density decomposition into constituent contributions; (3) The charge transfer behavior is controlled through the resonance energy matrix elements which cannot be ignored; and (4) A reference-state approach, similar in spirit to the EVB method, is used to define the resonance state energy contributions in terms of "knowable" quantities. With equal validity, the new potential energy can be expressed as a nonthermal ensemble average with a nonlinear but analytical charge dependence in the occupation number. Dissociation to neutral species for a gas-phase process is preserved. A variant of constrained search density functional theory is advocated as the preferred way to define an energy for a given charge.PACS numbers: 71.15.-m, 34.70.+e, 34.20.-b, 31.15.-p

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“…where the local atomic energy ν i (q i ) is a second-order Taylor expansion in the partial charge q i , χ i is the electronegativity [28], and J i is associated with a selfCoulomb repulsion [29]. In Eq.…”

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%