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Ian H Williams

Showing results (11-20 of 36) 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
Physical Chemistry Chemical Physics : PCCP|July 10, 2020
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effectsMaite Roca, Catherine M Upfold, Ian H Williams
The Journal of Chemical Physics|August 20, 2005
High-level ab initio studies of the structure, vibrational spectra, and energetics of S3Joseph S Francisco, James R Lyons, Ian H Williams
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
Journal of the Royal Society, Interface|August 7, 2008
Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenaseSilvia Ferrer, Iñaki Tuñón, Vicent Moliner, et al.
Journal of the American Chemical Society|February 21, 2018
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational ModelingKatarzyna Świderek, Iñaki Tuñón, Ian H Williams, et al.
Organic & Biomolecular Chemistry|December 14, 2007
Dyotropic rearrangement of alpha-lactone to beta-lactone: a computational study of small-ring halolactonisationJ Grant Buchanan, Giuseppe D Ruggiero, Ian H Williams
Organic & Biomolecular Chemistry|August 21, 2003
QM/MM calculations of kinetic isotope effects in the chorismate mutase active siteSergio Martí, Vincent Moliner, Iñaki Tuñón, et al.
The Journal of Physical Chemistry. B|July 21, 2006
Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategySergio Martí, Vicent Moliner, Iñaki Tuñón, et al.
Pageof 4

Showing results (11-20 of 36) with videos related to

Sort By:
Pageof 4
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
Physical Chemistry Chemical Physics : PCCP|July 10, 2020
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effectsMaite Roca, Catherine M Upfold, Ian H Williams
The Journal of Chemical Physics|August 20, 2005
High-level ab initio studies of the structure, vibrational spectra, and energetics of S3Joseph S Francisco, James R Lyons, Ian H Williams
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
Journal of the Royal Society, Interface|August 7, 2008
Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenaseSilvia Ferrer, Iñaki Tuñón, Vicent Moliner, et al.
Journal of the American Chemical Society|February 21, 2018
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational ModelingKatarzyna Świderek, Iñaki Tuñón, Ian H Williams, et al.
Organic & Biomolecular Chemistry|December 14, 2007
Dyotropic rearrangement of alpha-lactone to beta-lactone: a computational study of small-ring halolactonisationJ Grant Buchanan, Giuseppe D Ruggiero, Ian H Williams
Organic & Biomolecular Chemistry|August 21, 2003
QM/MM calculations of kinetic isotope effects in the chorismate mutase active siteSergio Martí, Vincent Moliner, Iñaki Tuñón, et al.
The Journal of Physical Chemistry. B|July 21, 2006
Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategySergio Martí, Vicent Moliner, Iñaki Tuñón, et al.
Pageof 4