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dc.contributor.authorViciano Gonzalo, Ignacio
dc.contributor.authorGonzález Navarrete, Patricio
dc.contributor.authorAndrés, Juan
dc.contributor.authorMartí Forés, Sergio
dc.date.accessioned2016-05-12T11:14:46Z
dc.date.available2016-05-12T11:14:46Z
dc.date.issued2015-02
dc.identifier.citationVICIANO, Ignacio, et al. Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase. Journal of chemical theory and computation, 2015, 11.4: 1470-1480.ca_CA
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/10234/159586
dc.description.abstractBonding evolution theory (BET), as a combination of the electron localization function (ELF) and Thom’s catastrophe theory (CT), has been coupled with quantum mechanics/molecular mechanics (QM/MM) method in order to study biochemical reaction paths. The evolution of the bond breaking/forming processes and electron pair rearrangements in an inhomogeneous dynamic environment provided by the enzyme has been elucidated. The proposed methodology is applied in an enzymatic system in order to clarify the reaction mechanism for the hydrogen abstraction of the androstenedione (ASD) substrate catalyzed by the cytochrome P450 aromatase enzyme. The use of a QM/MM Hamiltonian allows inclusion of the polarization of the charges derived from the amino acid residues in the wave function, providing a more accurate and realistic description of the chemical process. The hydrogen abstraction step is found to have five different ELF structural stability domains, whereas the C–H breaking and O–H forming bond process rearrangements are taking place in an asynchronous way.ca_CA
dc.description.sponsorShipThis work was supported by MINECO Projects CTQ2012-36253-C03-01 and CTQ2012-36253-C03-02, by Prometeo/2009/053 and Prometeo/2014/022 (Generalitat Valenciana), and by BANCAIXA Project P1.1B2011-23. I.V. thanks the Spanish Ministerio de Ciencia e Innovación for a doctoral grant (CTQ2009-14541-C02).ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherCopyright © 2015 American Chemical Societyca_CA
dc.relation.isPartOfJournal of chemical theory and computation, 2015, 11 (4), pp 1470–1480ca_CA
dc.rightsCopyright © 2015 American Chemical Societyca_CA
dc.titleJoint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromataseca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doi10.1021/ct501030q
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessca_CA
dc.relation.publisherVersionhttp://pubs.acs.org/doi/abs/10.1021/ct501030qca_CA


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