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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.Abstract:
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.read more
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The structure of a novel polymeric metal: Acceptor-doped polyaniline
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Semiempirical and Raman spectroscopic studies of carotenoids.
R. J. Weesie,J. C. Merlin,Johan Lugtenburg,George Britton,F. J. H. M. Jansen,Jean-Paul Cornard +5 more
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Strategies for indirect computer-aided drug design
TL;DR: This review is intended to describe some of the methods and procedures used for computer-aided drug design when the structure of the macromolecular target is unknown, as is the case for CNS active drugs.
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Structural aspects of flavonoids as trypsin inhibitors
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Journal ArticleDOI
Free energy calculations in molecular biophysics
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