List of works - Raquel Castillo

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

scientific article published on 02 August 2011

A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α-Chlorocyclobutanone

scientific article published in 1997

A computational study of the phosphoryl transfer reaction between ATP and Dha in aqueous solution.

scientific article published on 25 August 2015

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

scientific article published on 2 November 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

scientific article published on 01 January 2007

A theoretical study of the catalytic mechanism of formate dehydrogenase.

scientific article

A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine.

scientific article published on 2 March 2009

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesis

scientific article published on 01 December 2006

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase

scientific article

Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms.

scientific article published on 28 June 2012

QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)

scientific article published on 19 June 2015

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

scientific article published in May 2010

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.

scientific article published on 23 August 2018

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

article published in 2018

Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli

scientific article published on 29 August 2017

Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies

scientific article published on 24 November 2015

Using Grote−Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases†

scientific article published in January 2008

List of works by Raquel Castillo