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J Javier Ruiz-Pernía

Showing results (1-10 of 42) with videos related to

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Chemistry (Weinheim an Der Bergstrasse, Germany)|June 28, 2012
Ensemble-averaged QM/MM kinetic isotope effects for the S(N)2 reaction of cyanide anions with chloroethane in DMSO solutionJ Javier Ruiz Pernía, Ian H Williams
The Journal of Physical Chemistry. B|October 13, 2006
Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reactionJ Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón
Journal of the American Chemical Society|July 3, 2007
Enzymatic effects on reactant and transition states. The case of chalcone isomeraseJ Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón
Journal of Chemical Theory and Computation|November 20, 2015
Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free EnergiesKirill Zinovjev, J Javier Ruiz-Pernía, Iñaki Tuñón
Chemical Communications (Cambridge, England)|December 17, 2008
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effectsNatalia Kanaan, J Javier Ruiz Pernía, Ian H Williams
The Journal of Physical Chemistry. B|April 13, 2010
Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?J Javier Ruiz Pernía, Iñaki Tuñón, Ian H Williams
Current Opinion in Chemical Biology|April 9, 2014
Heavy enzymes--experimental and computational insights in enzyme dynamicsKatarzyna Swiderek, J Javier Ruiz-Pernía, Vicent Moliner, et al.
Chemical Science|June 24, 2021
A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor designCarlos A Ramos-Guzmán, J Javier Ruiz-Pernía, Iñaki Tuñón
ACS Catalysis|June 30, 2021
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction MechanismCarlos A Ramos-Guzmán, J Javier Ruiz-Pernía, Iñaki Tuñón
Journal of Chemical Theory and Computation|November 24, 2015
A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael AdditionJ Javier Ruiz-Pernía, Sergio Martí, Vicent Moliner, et al.
Pageof 5

Showing results (1-10 of 42) with videos related to

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Pageof 5
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 28, 2012
Ensemble-averaged QM/MM kinetic isotope effects for the S(N)2 reaction of cyanide anions with chloroethane in DMSO solutionJ Javier Ruiz Pernía, Ian H Williams
The Journal of Physical Chemistry. B|October 13, 2006
Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reactionJ Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón
Journal of the American Chemical Society|July 3, 2007
Enzymatic effects on reactant and transition states. The case of chalcone isomeraseJ Javier Ruiz-Pernía, Estanislao Silla, Iñaki Tuñón
Journal of Chemical Theory and Computation|November 20, 2015
Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free EnergiesKirill Zinovjev, J Javier Ruiz-Pernía, Iñaki Tuñón
Chemical Communications (Cambridge, England)|December 17, 2008
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effectsNatalia Kanaan, J Javier Ruiz Pernía, Ian H Williams
The Journal of Physical Chemistry. B|April 13, 2010
Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?J Javier Ruiz Pernía, Iñaki Tuñón, Ian H Williams
Current Opinion in Chemical Biology|April 9, 2014
Heavy enzymes--experimental and computational insights in enzyme dynamicsKatarzyna Swiderek, J Javier Ruiz-Pernía, Vicent Moliner, et al.
Chemical Science|June 24, 2021
A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor designCarlos A Ramos-Guzmán, J Javier Ruiz-Pernía, Iñaki Tuñón
ACS Catalysis|June 30, 2021
Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction MechanismCarlos A Ramos-Guzmán, J Javier Ruiz-Pernía, Iñaki Tuñón
Journal of Chemical Theory and Computation|November 24, 2015
A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael AdditionJ Javier Ruiz-Pernía, Sergio Martí, Vicent Moliner, et al.
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