Gamyr: a generalized version of amyr for the study of biomolecules

An improved version of the AMYR program for intennolecular interactions (GAMYR) is presented. This technique incorporates the dispersion-energy term, an extended polarizability fitting procedure and a new version of the charge normalization. The application to large systems such as protein ionic cha...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1990-11, Vol.210, p.455-465
Main Authors: Bidacovich, E.A., Kalko, S.G., Cachau, R.E.
Format: Article
Language:English
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Summary:An improved version of the AMYR program for intennolecular interactions (GAMYR) is presented. This technique incorporates the dispersion-energy term, an extended polarizability fitting procedure and a new version of the charge normalization. The application to large systems such as protein ionic channels from icosahedral viruses as well as the need for an automatic multiclas-sification of the atoms (including hydrogen atoms) is discussed. A parameterization for the chloride ion (with multiclassification) and a procedure for the incorporation of an external electric field for channel permeability studies is presented.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(90)80069-Z