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Molecular Electrostatic Potentials
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
Peter Politzer, Jane S. Murray
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Atomic Partitioning of Molecular Electrostatic Potentials
The Journal of Physical Chemistry A, 2000The theory of atoms in molecules (AIM) defines bounded atomic fragments in real space that generate transferable atomic properties. As part of a program that investigates the topological partitioning of electromagnetic properties based on the electron density, we have calculated the exact atomic electrostatic potential (AEP) of an AIM atom in a ...
Kosov, Daniil +1 more
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Molecular electrostatic potential of the nucleic acids
Quarterly Reviews of Biophysics, 1981It is generally acknowledged that geometrical and conformational properties of biopolymers have an important effect on their biochemical behaviour. It is less easily recognized that these properties depend also on their macromolecular electronic characteristics.The aim of this review is to demonstrate the significance of such macromolecular electronic ...
A, Pullman, B, Pullman
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Approximation of molecular electrostatic potentials
The Journal of Chemical Physics, 1993A new method is presented for the approximation of molecular electrostatic potentials. The method is designed to fit the asymptotic values of the exact molecular electrostatic potential at the nuclei and at large distances where it approaches the multipole expansion. The method is applied to LiF, H2O, NH3, and C6H6 to demonstrate its suitability.
Andreas M. Köster +2 more
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Theoretica Chimica Acta, 1980
Starting from the molecular potential we get, by using elementary electrostatics, information about energetically favoured regions for interaction with ions and dipoles around H2O and H2CO. The molecule-dipole interaction is represented by the electric field patterns.
Gustav Peinel +2 more
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Starting from the molecular potential we get, by using elementary electrostatics, information about energetically favoured regions for interaction with ions and dipoles around H2O and H2CO. The molecule-dipole interaction is represented by the electric field patterns.
Gustav Peinel +2 more
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Molecular electrostatic potentials and electron densities in nitroazacubanes
The Journal of Chemical Physics, 2004Successive introduction of nitrogen atoms in the cubyl corners instead of C–NO2 groups of octanitrocubane (CNO2)8, the most powerful explosives known to date, leads to a class of energy-rich compounds known as nitroazacubanes. In present work the ab initio Hartree–Fock and hybrid density functional calculations have been carried out on the possible ...
Nilesh R, Dhumal +2 more
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Mixed QM/MM molecular electrostatic potentials
Journal of Computer-Aided Molecular Design, 2000A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this ...
Begoña Hernández +2 more
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Molecular surface electrostatic potentials and anesthetic activity
Journal of Molecular Modeling, 2006General anesthetics apparently act through weak, noncovalent and reversible interactions with certain sites in appropriate brain proteins. As a means of gaining insight into the factors underlying anesthetic potency, we have analyzed the computed electrostatic potentials V (S)(r) on the surfaces of 20 molecules with activities that vary between zero ...
Gavin, Trogdon +3 more
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Suitability of the PM3‐derived molecular electrostatic potentials
Journal of Computational Chemistry, 1993AbstractA systematic study of the suitability of PM3‐derived molecular electrostatic potentials (MEPs) is presented. Forty‐six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6‐31G* wave function, as well as from the semiempirical MNDO and AM1 wave ...
Carlos Alemán +2 more
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ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
Journal of Chemical Information and Modeling, 2009ShaEP is a tool for rigid-body superimposition and similarity evaluation of ligand-sized molecules. Molecular overlay methods traditionally work on either substructures, molecular surfaces or interaction fields, or atom-centered Gaussian functions representing the molecular volume.
Mikko J. Vainio +2 more
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