Results 261 to 270 of about 11,438,583 (298)

The Electrostatic Molecular Potential of the Nucleic Acids

1981
One of the major advantages of the electrostatic molecular potential1,2 is to be a characteristic of the global, overall molecular reality, closely related to what a reactant “feels” upon approaching the substrate, at least to what it feels at not too close a distance.
Alberte Pullman, Bernard Pullman
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Point charges and the molecular electrostatic potential

International Reviews in Physical Chemistry, 1986
Abstract The topological features of the bare nuclei potential are described in detail. The significance of the impossibility of it having a minimum is discussed. The molecular electrostatic potential and its representation using point charges is then described.
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Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials

Journal of Computational Chemistry, 1996
Comparative molecular field analysis (CoMFA) is a three-dimensional quantitative structure-activity relationship (3D-QSAR) method which correlates precalculated fields surrounding a set of molecules with some target property. Among others, the electrostatic fields are commonly used.
Romano T. Kroemer, Peter Hecht, Klaus R. Liedl   +2 more
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Approximate molecular electrostatic potentials from semiempirical wavefunctions

Journal of Computational Chemistry, 1997
Approximate molecular electrostatic potentials (MESPs) are calculated with the asymptotic density model (ADM) on the basis of semiempirical wavefunctions generated by the SINDO1 method. The approximate MESP is adjusted to obtain good agreement with the exact MESP from 6–31G*ab initio calculations for small molecules.
Matthias Krack, Andreas M. Köster, Karl Jug   +2 more
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Molecular electrostatic potentials for large systems

1996
This chapter discusses several techniques used to investigate the reactivity of cluster surfaces and solid surfaces. The first approach used was the atomic net charges generated with different population analyses to find the reactive sites. This turned out to be insufficient.
M. Krack, K. Jug
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Interrelation between electrostatic and lipophilicity potentials on molecular surfaces

Journal of Molecular Graphics, 1995
Molecular electrostatics and lipophilicity are two important properties included in quantitative structure-activity relationships (QSARs) employed for rational drug design. The molecular electrostatic potential (MEP) provides information on the position, distribution, and extent of electrophilic and nucleophilic regions around a molecule.
I, Rozas, Q, Du, G A, Arteca
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Molecular electrostatic potentials of divalent carbon(0) compounds

Physical Chemistry Chemical Physics, 2008
The molecular electrostatic potentials of divalent carbon(0) and divalent carbon(ii) compounds are calculated and the results are compared with theoretically predicted proton affinities and complexation energies with BH(3).
Milind M, Deshmukh, Shridhar R, Gadre, Ralf, Tonner, Gernot, Frenking   +3 more
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Molecular Electrostatic Potentials in the Design of Dendrimers for the Delivery of Glitazones

Journal of Nanoscience and Nanotechnology, 2006
Glitazones are PPARγ agonistic insulin sensitizers used clinically for the treatment of type-2 diabetes. The delivery of these compounds with the help of dendrimers is possible. Ab initio MO calculations and MESP analysis indicate that the dendrimers with complementary electrostatic potential to glitazones can be designed.
Prasad V, Bharatam, Sandeep, Sundriyal
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ELECTROSTATIC MOLECULAR-POTENTIAL OF PHOSPHOLIPID LAYERS

1982
xxx
Pullman, B., Zakrzewskak, Xxxx
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Molecular electrostatic potentials-II

Tetrahedron, 1975
P. Politzer, H. Weinstein
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