Computational challenges for modeling and simulating biomacromolecular assemblies

Ed Uberbacher, Philip LoCascio, Sergey Passovets, Pavan Ghattyvenkatakrishna, Pratul Agarwal, Nikita Arnold, Andrew Bordner, Andrey Gorin

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Abstract

Understanding the structure and dynamics of large biomolecular assemblies requires the development of new computational methods for (i) accurate structure prediction, (ii) molecular docking and (iii) long time-frame molecular simulation, and implementation on massively parallel computing infrastructure. This paper reviews our progress in these areas and applications on important molecular systems.

Original languageEnglish (US)
Article number043
Pages (from-to)311-315
Number of pages5
JournalJournal of Physics: Conference Series
Volume46
Issue number1
DOIs
StatePublished - Oct 1 2006

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Uberbacher, E., LoCascio, P., Passovets, S., Ghattyvenkatakrishna, P., Agarwal, P., Arnold, N., Bordner, A., & Gorin, A. (2006). Computational challenges for modeling and simulating biomacromolecular assemblies. Journal of Physics: Conference Series, 46(1), 311-315. [043]. https://doi.org/10.1088/1742-6596/46/1/043