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This book discusses: Differential Equation for the Electron Density in Large Molecules, Multipole Expansion Techniques for the Calculation and A Study of the Electrostatic Potential Maps for Several GABA, The Influence of Electrostatic Interactions on the Activity of Lysozyme, Anesthetic Potency and the Perturbation of Positive Ion or Proton, Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton Transfer, Conformation and Electrostatic Properties Quantum Determination of the New Radioprotector and Anticancer Drug I-102, A Few Considerations on Quinones as Antitumor Agents, An MNDO Molecular Orbital Study of the Reactions of Protonated Oxirane with Simple Nucleophiles, Molecular Orbital Studies on Nucleoside Antibodies VIII, Ab Initio Calculation of Cubic Force Constants in Formamide Monomer, Formamide Dimer, Formic Acid Dimer and Their D, D2 and D4 Derivatives. An Estimation of Fermi Resonance and Intra-Intermolecular Coupling, Quantum Mechanical Study of Putative Intermediates in Adduct Formation by the Suicide Substrate Ethylene with Cytochrome P-450, Inhibition of Glyoxalase I In Vitro by Coumarin and Coumarin Derivatives, Multistep Modeling of Protein Structure: Application to Bungarotoxin, Influence of Local Excitations in DNA Conformation on Binding of Nonintercalating Antitumor Antibiotic in The Minor Groove, Sequence-Specific Recognition of DNA by Lac-Repressor Headpiece.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Includes entries for maps and atlases.
The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.