Results 271 to 280 of about 220,384 (307)

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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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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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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Molecular electrostatic potential as a factor of drug–receptor recognition

Journal of Molecular Recognition, 2003
AbstractWhen a drug molecule approaches a non‐specific acceptor both molecules are in electrostatic fields of equal sign which prevents drug–acceptor complex formation. At the same time, the drug–acceptor system does not achieve the thermodynamic global minimum. Otherwise, when a certain drug interacts with its specific receptor, mutual compensation of
Felix S, Dukhovich, Michael B, Darkhovskii   +1 more
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Calculation of structural similarity by the alignment of molecular electrostatic potentials

Perspectives in Drug Discovery and Design, 1998
Database searching plays an increasingly important role in drug-discovery programs [1]. Facilities for substructure searching, the identification of all of those molecules in a database that contain a user-defined query substructure, have been available in chemical information systems for many years [2]. The last few years have seen the introduction of
David A. Thorner, David J. Wild, Peter Willett, P. Matthew Wright   +3 more
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Molecular electrostatic potentials-II

Tetrahedron, 1975
P. Politzer, H. Weinstein
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Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2022
Cherumuttathu H Suresh, Geetha S Remya
exaly  

A density fitting scheme for the fast evaluation of molecular electrostatic potential

Journal of Computational Chemistry, 2023
Yingfeng Zhang
exaly