Raquel Castillo Solsona-rekin lankidetzan egindako argitalpenak (10)

2012

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

    Chemistry - A European Journal, Vol. 18, Núm. 31, pp. 9612-9621

2010

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

    Chemistry - A European Journal, Vol. 16, Núm. 37, pp. 11399-11411

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

    Journal of Physical Chemistry B, Vol. 114, Núm. 20, pp. 7029-7036

2008

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

    Biophysical Journal, Vol. 94, Núm. 7, pp. 2443-2451

  2. Using grote-hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferases

    Journal of Physical Chemistry B, Vol. 112, Núm. 2, pp. 529-534

2007

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

    Chemistry - A European Journal, Vol. 13, Núm. 27, pp. 7715-7724

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

    Bioorganic and Medicinal Chemistry, Vol. 15, Núm. 11, pp. 3818-3824

2006

  1. Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis

    Biochemistry, Vol. 45, Núm. 50, pp. 14917-14925

2002

  1. Role of protein flexibility in enzymatic catalysis: Quantum mechanical-molecular mechanical study of the deacylation reaction in class a β-lactamases

    Journal of the American Chemical Society, Vol. 124, Núm. 8, pp. 1809-1816

1997

  1. 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

    Journal of the American Chemical Society, Vol. 119, Núm. 8, pp. 1941-1947