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Molecular Surface Electrostatic Potentials (molecular + surface_electrostatic_potential)

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Chemistry	100%

Selected Abstracts

Prediction of solvent effect on the reaction rate and endo/exo selectivity of a Diels,Alder reaction using molecular surface electrostatic potential

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 7 2003
M. R. Gholami
Abstract Molecular surface electrostatic potential was used to predict the solvent effect on the reaction rate, endo/exo selectivity and diastereomeric excess of a Diels,Alder reaction. It is shown that these quantities can be expressed in terms of molecular surface electrostatic potentials of solvents which are obtained computationally by the HF/6,31++G* procedure. Regression analyses and an experimental database are used to obtain analytical representation of rate constant, endo/exo selectivity and diastereomeric excess. The models obtained show that the hydrogen bond donor ability of solvents on the above mentioned properties is substantial, whereas solvophobicity only affects the reaction rate and endo/exo selectivity of the reaction. Copyright © 2003 John Wiley & Sons, Ltd. [source]

Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2001
Peter Politzer
Abstract Noncovalent interactions are predominantly electrostatic in nature. It follows that an effective tool for their investigation and elucidation is the electrostatic potential on the molecular surface. We have shown that a variety of condensed phase macroscopic properties can be expressed quantitatively in terms of certain site-specific and global statistical quantities that characterize the overall pattern of the surface potential. We are now extending this approach to interactions in biological systems. Several applications will be discussed, including initial qualitative studies of dioxins, a series of anticonvulsants and some tetracyclines, the nucleotide bases, and a recent quantitative treatment of the anti-HIV activities of three groups of reverse transcriptase inhibitors. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 [source]

Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3-4 2001
Jane S. Murray
Abstract Electrostatic potentials and local ionization energies have been computed at the HF/6-31G* level on the molecular surfaces of the five nucleotide bases. The potentials are analyzed in terms of their most positive and negative values as well as several statistically defined quantities that reflect their patterns over the entire surface. Considerable charge separation and variability are found for all five molecules. The results are consistent with the base pairing that is known to occur. The observed reactive behavior toward electrophiles can be interpreted in terms of the complementary roles of the surface potential and the local electron lability. Local polarization energies, corresponding to a test charge being placed at specific points above the molecules, are also calculated (HF/6-31+G*), and their relationship to the local ionization energies is examined. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 245,254, 2001 [source]

Prediction of solvent effect on the reaction rate and endo/exo selectivity of a Diels,Alder reaction using molecular surface electrostatic potential

Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: Relationships to anti-HIV-1 activities

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3-4 2001
Oscar Galvez Gonzalez
Abstract We have used the GIPF approach (general interaction properties function) to develop analytical representations for the anti-HIV-1 potencies of two groups of reverse transcriptase inhibitors. Their activities are expressed in terms of certain statistical properties of their molecular surface electrostatic potentials, computed at the HF/STO-5G*//HF/STO-3G* level. The results provide insight into some of the factors that promote inhibition. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 115,121, 2001 [source]