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Simon McIntosh-Smith

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

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Faraday Discussions|October 15, 2016
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamicsMike O'Connor, Emanuele Paci, Simon McIntosh-Smith, et al.
Journal of Chemical Theory and Computation|December 2, 2015
Massively Multicore Parallelization of Kohn-Sham TheoryPhilip Brown, Christopher Woods, Simon McIntosh-Smith, et al.
Journal of Computational Chemistry|February 4, 2010
A massively multicore parallelization of the Kohn-Sham energy gradientsPhilip Brown, Christopher J Woods, Simon McIntosh-Smith, et al.
The International Journal of High Performance Computing Applications|May 15, 2015
High performance <i>in silico</i> virtual drug screening on many-core processorsSimon McIntosh-Smith, James Price, Richard B Sessions, et al.
Scientific Reports|December 21, 2013
Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinityChristopher J Woods, Maturos Malaisree, Ben Long, et al.
Journal of Structural Biology|September 12, 2017
Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocksChun-Ting Yeh, T J Brunette, David Baker, et al.
Biochemistry|October 17, 2013
Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulationChristopher J Woods, Maturos Malaisree, Benjamin Long, et al.
Faraday Discussions|October 24, 2014
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by waterChristopher J Woods, Maturos Malaisree, Julien Michel, et al.
Faraday Discussions|October 24, 2014
A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensorsDavid R Glowacki, Michael O'Connor, Gaetano Calabró, et al.
Physical Chemistry Chemical Physics : PCCP|April 22, 2017
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton modelAaron Sisto, Clem Stross, Marc W van der Kamp, et al.
Pageof 1

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

Sort By:
Pageof 1
Faraday Discussions|October 15, 2016
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamicsMike O'Connor, Emanuele Paci, Simon McIntosh-Smith, et al.
Journal of Chemical Theory and Computation|December 2, 2015
Massively Multicore Parallelization of Kohn-Sham TheoryPhilip Brown, Christopher Woods, Simon McIntosh-Smith, et al.
Journal of Computational Chemistry|February 4, 2010
A massively multicore parallelization of the Kohn-Sham energy gradientsPhilip Brown, Christopher J Woods, Simon McIntosh-Smith, et al.
The International Journal of High Performance Computing Applications|May 15, 2015
High performance <i>in silico</i> virtual drug screening on many-core processorsSimon McIntosh-Smith, James Price, Richard B Sessions, et al.
Scientific Reports|December 21, 2013
Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinityChristopher J Woods, Maturos Malaisree, Ben Long, et al.
Journal of Structural Biology|September 12, 2017
Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocksChun-Ting Yeh, T J Brunette, David Baker, et al.
Biochemistry|October 17, 2013
Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulationChristopher J Woods, Maturos Malaisree, Benjamin Long, et al.
Faraday Discussions|October 24, 2014
Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by waterChristopher J Woods, Maturos Malaisree, Julien Michel, et al.
Faraday Discussions|October 24, 2014
A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensorsDavid R Glowacki, Michael O'Connor, Gaetano Calabró, et al.
Physical Chemistry Chemical Physics : PCCP|April 22, 2017
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton modelAaron Sisto, Clem Stross, Marc W van der Kamp, et al.
Pageof 1