Computational challenges for modeling and simulating biomacromolecular assemblies

E Uberbacher and P LoCascio and S Passovets and P Ghattyvenkatakrishna and P Agarwal and N Arnold and A Bordner and A Gorin, SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46, 311-315 (2006).

DOI: 10.1088/1742-6596/46/1/043

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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