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A QM/MM approach on the structural and stereoelectronic factors governing glycosylation by GTF-SI from Streptococcus mutans

artículo científico publicado en 2018

Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study

scientific article published on 31 December 2019

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl–ThDP ⬇️

artículo científico publicado el 11 de julio de 2012

Density-functional study on the equilibria in the ThDP activation ⬇️

artículo científico publicado el 11 de mayo de 2011

Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate ⬇️

artículo científico publicado el 23 de junio de 2013

Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity

scientific article published on 14 April 2020

Modulation of lateral and longitudinal interdimeric interactions in microtubule models by Laulimalide and Peloruside A association. A molecular modeling approach on the mechanism of microtubule stabilizing agents

artículo científico publicado en 2018

Molecular modeling study on the differential microtubule-stabilizing effect in singly- and doubly-bonded complexes with peloruside A and paclitaxel

scientific article published on 23 April 2019

Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis

artículo científico

The role of conserved arginine in the GH70 family: a computational study of the structural features and their implications on the catalytic mechanism of GTF-SI from Streptoccocus mutans

scientific article published on 01 June 2019

Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation Activity

artículo científico publicado en 2019

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