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Mechanistic consequences of charge transfer systems in serine proteases and angiotensin: Semiempirical computations

✍ Scribed by A. Rauk; G. Hamilton; G.J. Moore


Book ID
115761010
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
368 KB
Volume
145
Category
Article
ISSN
0006-291X

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Computations of intermolecular interacti
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## Abstract A procedure is given to derive an explicit charge‐transfer contribution from the Murrell–Randic–Williams formula, and to implement it in the framework of an additive procedure for the computation of intermolecular interaction energies, as a sum of electrostatic, repulsion, polarization,