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000891716 1001_ $$0P:(DE-Juel1)168432$$aBolnykh, Viacheslav$$b0
000891716 245__ $$aExpanding the boundaries of ligand–target modeling by exascale calculations
000891716 260__ $$aMalden, MA$$bWiley-Blackwell$$c2021
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000891716 520__ $$aMolecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High‐performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exascale computing, HPC may become standardly applied in many drug design campaigns and pharmacological applications. This review discusses how innovative HPC algorithms and hardware are being exploited in current simulations and docking codes, pointing also at some of the limitations of these approaches. The focus is on technical aspects which might not be all that familiar to the computational pharmacologist.
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000891716 7001_ $$0P:(DE-Juel1)145921$$aRossetti, Giulia$$b1
000891716 7001_ $$0P:(DE-HGF)0$$aRothlisberger, Ursula$$b2
000891716 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b3$$eCorresponding author
000891716 773__ $$0PERI:(DE-600)2599565-0$$a10.1002/wcms.1535$$n4$$pe1535$$tWiley interdisciplinary reviews / Computational Molecular Science$$v11$$x1759-0884$$y2021
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