Molecular Electrostatic Potentials: Concepts and Applications

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J.S. Murray, K. Sen
Elsevier, Nov 22, 1996 - Science - 664 pages
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Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons.

This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.

 

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Contents

A Tool for Interpretation and Prediction From Molecular Structure to Solvation Effects
1
Chapter 2 Molecular Electrostatic Potentials from Density Functional Theory
105
Chapter 3 The Use of Electrostatic Potential Fields in QSAR and QSPR
143
Chapter 4 Generalization of the Molecular Electrostatic Potential for the Study of Noncovalent Interactions
181
Chapter 5 Molecular Recognition via Electrostatic Potential Topography
219
Hydrogen Bonding Recognition Reactivity and Modelling
257
Chapter 7 Molecular Electrostatic Potentials for Large Systems
297
Chapter 8 Protein Electrostatics
333
The Use of the Electrostatic Potentials and the AtomsinMolecules Theory
407
Chapter 11 Computed Electrostatic Potentials in Molecules Clusters Solids and Biosystems Containing Transition Metals
457
Chapter 12 Studies on the Molecular Electrostatic Potential Inside the Microporous Material and Its Relevance to their Catalytic Activity
509
Chapter 13 Xray Diffraction and the Potential Distribution in Crystals
543
Chapter 14 Molecular Electrostatic Potentials vs DFT Descriptors of Reactivity
587
Chapter 15 Electrostatic Potential Bond Density and Bond Order in Molecules and Clusters
619
Chapter 16 Relationships of Electrostatic Potentials to Intrinsic Molecular Properties
649
Index
661

Chapter 9 The LorentzDebyeSack Theory and Dielectric Screening of Electrostatic Effects in Proteins and Nucleic Acids
371

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