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Neil A Burton

Showing results (11-20 of 51) with videos related to

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Physical Chemistry Chemical Physics : PCCP|March 10, 2007
The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methodsRichard J Dimelow, Neil A Burton, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP|May 19, 2010
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on bindingRajesh K Raju, Neil A Burton, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP|October 10, 2006
How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory studyPrabha Jayapal, Mahesh Sundararajan, Ian H Hillier, et al.
Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences|July 29, 2006
An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenaseSara Nuñez, Gary Tresadern, Ian H Hillier, et al.
Physical Chemistry Chemical Physics : PCCP|July 18, 2008
QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active statesPrabha Jayapal, Mahesh Sundararajan, Ian H Hillier, et al.
Chemical Science|August 16, 2024
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentialsChristopher D Williams, Jas Kalayan, Neil A Burton, et al.
Environmental Science & Technology|May 31, 2012
Atomistic simulations of calcium uranyl(VI) carbonate adsorption on calcite and stepped-calcite surfacesSlimane Doudou, David J Vaughan, Francis R Livens, et al.
Dalton Transactions (Cambridge, England : 2003)|April 7, 2010
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydrataseMark A Vincent, Ian H Hillier, Ganga Periyasamy, et al.
Dalton Transactions (Cambridge, England : 2003)|May 8, 2010
Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) studyShanthi Pandian, Mark A Vincent, Ian H Hillier, et al.
The Journal of Physical Chemistry. A|June 12, 2008
Electron delocalization in the metallabenzenes: a computational analysis of ring currentsGanga Periyasamy, Neil A Burton, Ian H Hillier, et al.
Pageof 6

Showing results (11-20 of 51) with videos related to

Sort By:
Pageof 6
Physical Chemistry Chemical Physics : PCCP|March 10, 2007
The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methodsRichard J Dimelow, Neil A Burton, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP|May 19, 2010
Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on bindingRajesh K Raju, Neil A Burton, Ian H Hillier
Physical Chemistry Chemical Physics : PCCP|October 10, 2006
How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory studyPrabha Jayapal, Mahesh Sundararajan, Ian H Hillier, et al.
Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences|July 29, 2006
An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenaseSara Nuñez, Gary Tresadern, Ian H Hillier, et al.
Physical Chemistry Chemical Physics : PCCP|July 18, 2008
QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active statesPrabha Jayapal, Mahesh Sundararajan, Ian H Hillier, et al.
Chemical Science|August 16, 2024
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentialsChristopher D Williams, Jas Kalayan, Neil A Burton, et al.
Environmental Science & Technology|May 31, 2012
Atomistic simulations of calcium uranyl(VI) carbonate adsorption on calcite and stepped-calcite surfacesSlimane Doudou, David J Vaughan, Francis R Livens, et al.
Dalton Transactions (Cambridge, England : 2003)|April 7, 2010
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydrataseMark A Vincent, Ian H Hillier, Ganga Periyasamy, et al.
Dalton Transactions (Cambridge, England : 2003)|May 8, 2010
Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) studyShanthi Pandian, Mark A Vincent, Ian H Hillier, et al.
The Journal of Physical Chemistry. A|June 12, 2008
Electron delocalization in the metallabenzenes: a computational analysis of ring currentsGanga Periyasamy, Neil A Burton, Ian H Hillier, et al.
Pageof 6