Results 231 to 240 of about 11,438,583 (298)
Local electrostatics governs tryptophan oxidation and enables rational stability engineering in antibodies. [PDF]
MAbsLenka S +18 more
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Computational Identification of New Dual PAK4 and NAMPT Inhibitors. [PDF]
Int J Mol SciWang Y, Minden A.
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Multipole expansions of the electrostatic molecular potential
Theoretica Chimica Acta, 1974 Multipole expansions of the electrostatic molecular potential up to the hexadecapole terms are examined for H2O, NH3 and C2H4NH. A reasonable approximation to get unexpensive first order representations of the electrostatic potential for regions outside the van der Waals volume is found.
R. Bonaccorsi +3 more
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Molecular Electrostatic Potential as a Graph
Current Computer Aided-Drug Design, 2013We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented.
Edgar E, Daza, Julio, Maza, Raul, Torres
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Softened electrostatic molecular potentials
Journal of Molecular Graphics and Modelling, 2013Electrostatic molecular potentials (EMPs) are studied from two points of view. First, a softened EMP (SEMP) approach is proposed, consisting in the substitution of a positive point charge as the entity with which an electronic density function (DF) interacts electrostatically to generate a classical EMP for a Gaussian charge distribution.
Emili, Besalú, Ramon, Carbó-Dorca
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