Results 281 to 290 of about 1,337,527 (315)

Electrostatic potential comparison and molecular metric spaces

Journal of Biological Physics, 1986
A possible definition of a metric associated with a set of electrostatic molecular potentials is analyzed. Examples of its application to formaldehyde and analogous structures, and to MAO substrates are presented.
Ramon Carbot, Eduard Suñe, Felix Lapeña, Jose Perez   +3 more
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Molecular electrostatic potential mapping using a dipole

Journal of Chemical Sciences, 1987
A new method of mapping molecular electrostatic potentials using a dipole of arbitrary length and strength has been developed. The dipole is allowed to move on a geometrical surface enclosing the molecule under study such that the closest distance of approach (CDA) between the two species is fixed.
Anil Kumar, P C Mishra
openaire   +1 more source

A molecular electrostatic-potential study of acesulfame

Analytica Chimica Acta, 1988
Abstract Molecular electrostatic-potential maps are reported for the anionic and neutral forms of acesulfame (6-methyl-1,2,3-oxathiazin-4(3 H )-one-2,2-dioxide), a sweetener structurally similar to saccharin. The maps generated by methods based on a minimum basis set (STO-3G) and on a polarization basis set (3-21G*) are almost identical with respect ...
Thomas J. Venanzi, Carol A. Venanzi
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The molecular electrostatic potential and drug design

Journal of Molecular Structure: THEOCHEM, 1992
Abstract The molecular electrostatic potential (MEP) is now a classical tool in chemical activity analysis, especially in drug design. In this paper we discuss, from different MEP applications in drug studies, significant results obtained over the last few years. This analysis led us to define how the MEP can be used in drug design, and the limits of
Gérard Pèpe, Didier Siri, Jean-Pierre Reboul   +2 more
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Conformational dependence of molecular surface electrostatic potentials

International Journal of Quantum Chemistry, 1999
In a series of earlier studies, we showed that a variety of solution, liquid, and solid-phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and negative average values and variances, and the average
Jane S. Murray, Zenaida Peralta-Inga, Peter Politzer   +2 more
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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.
openaire   +1 more source

Molecular electrostatic potentials-II

Tetrahedron, 1975
P. Politzer, H. Weinstein
openaire   +1 more source

Mapping molecular electrostatic potential (MESP) for fulleropyrrolidine and its derivatives

, 2020
A. Bayoumy, M. Ibrahim, Amina Omar
semanticscholar   +1 more source

Molecular thermal smeared electrostatic potential

Acta Crystallographica Section A Foundations and Advances, 2018
Christian Hubschle, Sander van Smaalen
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Ab initio molecular electrostatic potentials

Theoretica Chimica Acta, 1975
Rossana Bonnaccorsi, Eolo Scrocco, Jacopo Tomasi, Alberte Pullman   +3 more
openaire   +1 more source