Lista de obras - Raquel Castillo - Dominio Público Uruguay

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 2008

Lista de obras de Raquel Castillo

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

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

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

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

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

A theoretical study of the catalytic mechanism of formate dehydrogenase.

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

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

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

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

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

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

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

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

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

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

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

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