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dc.contributor.author
Bombasaro, José Abel
dc.contributor.author
Masman, Marcelo Fabricio
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Santágata, Luis N.
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Freue, Mónica L.
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Rodríguez, Ana M.
dc.contributor.author
Enriz, Ricardo Daniel
dc.date.available
2021-03-30T15:08:05Z
dc.date.issued
2008-12
dc.identifier.citation
Bombasaro, José Abel; Masman, Marcelo Fabricio; Santágata, Luis N.; Freue, Mónica L.; Rodríguez, Ana M.; et al.; A comprehensive conformational analysis of bullacin B, a potent inhibitor of complex I. Molecular dynamics simulations and Ab initio calculations; American Chemical Society; Journal of Physical Chemistry A; 112; 32; 12-2008; 7426-7438
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/129238
dc.description.abstract
Using a conformational systematic search combined with semiempirical and ab initio (RHF/3-21G and RHF/ 6-31G(d)) calculations, the conformational space of bullacin B was examined for the first time. In addition, molecular dynamics simulations were carried out to better evaluate the conformational behavior of this acetogenin. Our results indicate that bullacin B possesses a significant molecular flexibility. Although many different conformations were identified, at ab initio level, the L forms were energetically mostly preferred. Our results support the use of molecular dynamics simulations for this compound suggesting that a combined decane/water system is a good solvent system to simulate the biological environment of this molecule acting as inhibitor of complex I.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject.classification
Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A comprehensive conformational analysis of bullacin B, a potent inhibitor of complex I. Molecular dynamics simulations and Ab initio calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-07-22T15:42:32Z
dc.journal.volume
112
dc.journal.number
32
dc.journal.pagination
7426-7438
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Bombasaro, José Abel. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Masman, Marcelo Fabricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
dc.description.fil
Fil: Santágata, Luis N.. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Freue, Mónica L.. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
dc.description.fil
Fil: Rodríguez, Ana M.. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp801962x
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp801962x
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