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List of works by Simon McIntosh-Smith

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors

scientific article published on 6 June 2014

A massively multicore parallelization of the Kohn-Sham energy gradients

scientific article published on 01 July 2010

Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics ⬇️

scientific article published on 14 October 2016

Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation

scientific article published on 30 October 2013

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

scientific article published on 21 April 2017

Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity

scientific article published on 20 December 2013

Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocks

scientific article published on 7 September 2017

High performance in silico virtual drug screening on many-core processors.

scientific article

Massively Multicore Parallelization of Kohn−Sham Theory

article

Navigating Performance, Portability, and Productivity

scientific article published on 24 August 2021

Optimisation and Evaluation of Breadth First Search with oneAPI/SYCL on Intel FPGAs: from Describing Algorithms to Describing Architectures

scientific article published on 05 April 2024

Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water

scientific article published on 27 May 2014

The dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design

scientific article published on 01 December 2018

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