about
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.High performance in silico virtual drug screening on many-core processors.Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity.Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation.A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocks.Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics.Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water.A massively multicore parallelization of the Kohn-Sham energy gradientsMassively Multicore Parallelization of Kohn−Sham TheoryThe dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design
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description
researcher
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հետազոտող
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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Simon McIntosh-Smith
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P106
P1153
25931665900
P21
P2456
P31
P496
0000-0002-5312-0378