David J. Giesen

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We propose a new criterion for defining partial charges on atoms in molecules, namely that physical observables calculated from those partial charges should be as accurate as possible. We also propose a method to obtain such charges based on a mapping from approximate electronic wave functions. The method is illustrated by parameterizing two new charge(More)
Editors Rational Drug Design With 55 Illustrations Springer CONTENTS Foreword v Preface vii PANEL DISCUSSIONS Important current problems in drug design that may be computationally tractable 1 Panelists: Modeling the effect of solvation on structure, reactivity, and partitioning of organic solutes: Utility in drug design 51 Candee C. A preliminary(More)
This database contains tables of the solvent descriptors (defined below) that are used in the SM5 suite of universal solvation The descriptors are defined as follows n index of refraction at optical frequencies at 293 K. This is sometimes called n 20 D. α Abraham's hydrogen bond acidity. In particular, in Abraham's notation this is called α 2 H ∑. β(More)
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