๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Intermolecular interactions with the direct reaction field method

โœ Scribed by P. Th. Van Duijnen; J. A. C. Rullmann

Book ID
104582849
Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
449 KB
Volume
38
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

The direct reaction field (DRF) method, developed to incorporate the effects of a (large) semiclassical environment into the Hamiltonian of a quantum mechanical system, is briefly reviewed. It is shown that the DRF method behavesโ€”at leastโ€”like a supermolecule SCF calculation. With the water dimer as an example, the similarity with the SCF procedure is demonstrated, and an application to the interaction between the active site of papain and the remaining 3000 or so atoms of this protein shows the inadequacy of dielectric constant models and the necessity of including atomic polarizabilities in model force fields.

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