Molecular Electrostatic Potentials: An Effective Tool for the Elucidation of Biochemical Phenomena
نویسندگان
چکیده
منابع مشابه
Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.
The electrostatic potential V(r) that is created in the space around a molecule by its nuclei and electrons (treated as static distributions of charge) is a very useful property for analyzing and predicting molecular reactive behavior. It is rigorously defined and can be determined experimentally as well as computationally. The potential has been particularly useful as an indicator of the sites...
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A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water mole...
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چکیده ندارد.
Optimal Site Charge Models for Molecular Electrostatic Potentials
This paper presents a comprehensive methodology for the fitting of site charge models to molecular electrostatic fields computed using quantum mechanical calculations. Charges may be placed both at atomic positions and at “satellite” positions associated with selected atoms. The positions of these satellites is also optimised. Molecular symmetry is taken into account for the determination of ph...
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ژورنال
عنوان ژورنال: Environmental Health Perspectives
سال: 1985
ISSN: 0091-6765
DOI: 10.2307/3430072