Consistent force field for metalloporphyrins

Consistent force field for metalloporphyrins

Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyr...

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Bibliographic Details
Main Authors: LJUBICA ANDJELKOVIĆ, SONJA GRUBIŠIĆ, IVANA DJORDJEVIĆ, MATIJA ZLATAR, SVETOZAR NIKETIĆ, MAJA GRUDEN-PAVLOVIĆ
Format: Article
Language:English
Published: Serbian Chemical Society 2010-12-01
Series:Journal of the Serbian Chemical Society
Subjects:
porphyrins
graphite (0001) surface
molecular mechanics
non-planar conformations
Online Access:http://www.shd.org.rs/JSCS/Vol75/No12/07_4808_4087.pdf

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http://www.shd.org.rs/JSCS/Vol75/No12/07_4808_4087.pdf

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