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Computational challenges for modeling and simulating biomacromolecular assemblies

by: E. Uberbacher, P. Lo Cascio, S. Passovets, P. Ghattyvenkatakrishna, P. Agarwal, N. Arnold, A. Bordner, A. Gorin
Journal of Physics Conference Series, Vol. 46, No. 1. (September 2006), pp. 311-315, doi:10.1088/1742-6596/46/1/043  Key: citeulike:851549

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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.


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