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The future of molecular dynamics simulations in drug discovery

, и . Journal of computer-aided molecular design, 26 (1): 15--26 (2012)

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David E Hopkins

Gertraud Shaw

Channing Shaw

Felix Shaw

Rose Shaw

 

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How Does a Drug Molecule Find Its Target Binding Site?, , , , , и . Journal of the American Chemical Society, 133 (24): 9181-9183 (2011)PMID: 21545110.Anton, a Special-purpose Machine for Molecular Dynamics Simulation, , , , , , , , , и 17 other автор(ы). Commun. ACM, 51 (7): 91--97 (июля 2008)The ΛNTON 3 ASIC: a Fire-Breathing Monster for Molecular Dynamics Simulations., , , , , , , , , и 31 other автор(ы). HCS, стр. 1-22. IEEE, (2021)Anton 3: twenty microseconds of molecular dynamics simulation before lunch., , , , , , , , , и 57 other автор(ы). SC, стр. 1. ACM, (2021)The future of molecular dynamics simulations in drug discovery, и . Journal of computer-aided molecular design, 26 (1): 15--26 (2012)Millisecond-Scale Molecular Dynamics Simulations on Anton, , , , , , , , , и 12 other автор(ы). Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, стр. 39. (ноября 2009)Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations, , , и . Journal of Chemical Theory and Computation, 13 (7): 3372-3377 (2017)PMID: 28582625.Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer., , , , , , , , , и 35 other автор(ы). SC, стр. 41-53. IEEE Computer Society, (2014)Molecular determinants of drug–receptor binding kinetics, , , и . Drug Discovery Today, 18 (13–14): 667 - 673 (2013)Anton: a special-purpose machine that achieves a hundred-fold speedup in biomolecular simulations.. HPDC, стр. 129-130. ACM, (2013)