Author | dc.contributor.author | Gómez Jeria, Juan | |
Author | dc.contributor.author | Ojeda Vergara, Mario | es_CL |
Author | dc.contributor.author | Donoso Espinoza, Carlos | es_CL |
Admission date | dc.date.accessioned | 2011-10-12T13:35:14Z | |
Available date | dc.date.available | 2011-10-12T13:35:14Z | |
Publication date | dc.date.issued | 1995-01-10 | |
Cita de ítem | dc.identifier.citation | Molecular Engineering 5: 391-401, 1995. | es_CL |
Identifier | dc.identifier.issn | 1572-8951 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119329 | |
Abstract | dc.description.abstract | A non-empirical Quantitative Structure-Activity Relationship (QSAR) method is employed
to analyze the reversible complex formation during the reaction of phenyl-N-methylcarbamates with
the enzyme acetylcholinesterase. No common equation for the ortho, meta and para-substituted molecules
could be obtained. A good description of the reversible complex formation is achieved by
separating the molecules according to the position of the aromatic substituent. The introduction of a
substituent orientation parameter helps account for the percentage of molecules attaining the proper
orientation to interact with their partner. This parameter is useful in describing physical effects
depending on the rotational partition function. A model for the carbamate-acetylcholinesterase reversible
complex is proposed. | es_CL |
Patrocinador | dc.description.sponsorship | This work received financial support from the University of Chile (DTI Grant Q-
3064). Professor Dr. Bruce K. Cassels is gratefully acknowledged for his kind help
and comments. | es_CL |
Lenguage | dc.language.iso | en | es_CL |
Publisher | dc.publisher | Kluwer Academic Publishers | es_CL |
Keywords | dc.subject | Structure-activity relationships | es_CL |
Título | dc.title | Quantum-Chemical Structure-Activity Relationships in Carbamate Insecticides | es_CL |
Document type | dc.type | Artículo de revista | |