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Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Matta CF - J Comput Chem (2014)

Bottom Line: Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities.Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner.The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, Canada, B3M 2J6; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, B3H 4J3; Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada, B3H 3C3.

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FigureThe ground-state electron density, ρ(r), determines the Born–Oppenheimer (BO) Hamiltonian uniquely. The full BO Hamiltonian includes, in addition to the electronic Hamiltonian displayed in the figure, the nuclear–nuclear repulsion term which is fixed from points (i) and (ii). [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com.]
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fig02: FigureThe ground-state electron density, ρ(r), determines the Born–Oppenheimer (BO) Hamiltonian uniquely. The full BO Hamiltonian includes, in addition to the electronic Hamiltonian displayed in the figure, the nuclear–nuclear repulsion term which is fixed from points (i) and (ii). [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com.]

Mentions: Hohenberg and Kohn (HK)39 proved the existence of a bijective mapping between the electron density ρ(r) of a many-electron nondegenerate ground state (in the absence of external magnetic fields), and the external potential v[ρ(r)], that is, the nuclear potential augmented by scalar potentials external to the system of electrons. In other words, the electron density is bijectively mapped into the nuclear charges (the atomic numbers in a.u., Zα) and positions [δ(Rα − r)], which, together, generate to the external potential. This last assertion is a consequence of Kato's cusp condition, which states that at the position of an atomic nucleus the derivative of the spherically averaged density () with respect to the distance from that nucleus () equals.40 Further, the electron density also determines the total number of electrons in the system N via its integral over all space (Fig. 2). This mapping implies the interdeterminancy of the two terms of the R.H.S. of Eq. 4, and thus the electron density analyzed in this work, contains the same information as the total charge density.


Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Matta CF - J Comput Chem (2014)

FigureThe ground-state electron density, ρ(r), determines the Born–Oppenheimer (BO) Hamiltonian uniquely. The full BO Hamiltonian includes, in addition to the electronic Hamiltonian displayed in the figure, the nuclear–nuclear repulsion term which is fixed from points (i) and (ii). [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4368384&req=5

fig02: FigureThe ground-state electron density, ρ(r), determines the Born–Oppenheimer (BO) Hamiltonian uniquely. The full BO Hamiltonian includes, in addition to the electronic Hamiltonian displayed in the figure, the nuclear–nuclear repulsion term which is fixed from points (i) and (ii). [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com.]
Mentions: Hohenberg and Kohn (HK)39 proved the existence of a bijective mapping between the electron density ρ(r) of a many-electron nondegenerate ground state (in the absence of external magnetic fields), and the external potential v[ρ(r)], that is, the nuclear potential augmented by scalar potentials external to the system of electrons. In other words, the electron density is bijectively mapped into the nuclear charges (the atomic numbers in a.u., Zα) and positions [δ(Rα − r)], which, together, generate to the external potential. This last assertion is a consequence of Kato's cusp condition, which states that at the position of an atomic nucleus the derivative of the spherically averaged density () with respect to the distance from that nucleus () equals.40 Further, the electron density also determines the total number of electrons in the system N via its integral over all space (Fig. 2). This mapping implies the interdeterminancy of the two terms of the R.H.S. of Eq. 4, and thus the electron density analyzed in this work, contains the same information as the total charge density.

Bottom Line: Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities.Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner.The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, Canada, B3M 2J6; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, B3H 4J3; Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada, B3H 3C3.

Show MeSH
Related in: MedlinePlus