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List of works by Silvia Ferrer Rocher

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions

scientific article published on 01 July 2005

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase

scientific article published on 01 December 2006

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

scientific article published on 07 June 2012

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

scientific article published on 14 October 2005

First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones

scientific article published on 20 May 2015

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

scientific article published on January 2011

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

scientific article published on 20 November 2013

QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase ⬇️

scientific article published on March 22, 2013

Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones.

scientific article

Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64.

scientific article published on 15 May 2014

Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

scientific article published on March 2009

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase.

scientific article published in December 2008

Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-β-lactamase.

scientific article published on 23 January 2015

Understanding the different activities of highly promiscuous MbtI by computational methods

scientific article published on 03 February 2012

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