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Jordy Homing Lam, Aiichiro Nakano and Vsevolod Katritch (University of Southern California)
The Normal Mode Analysis (NMA) is a classical approach to elucidate vibrational modes of macromolecules at their native folded states. While recent advance in structural biology has enabled resolution of megascale macromolecules with more than 2.4 million atoms. Calculating the all-atom NMAs at this scale is challenging. In this project, we present a scalable iterative approach called INCHING [1] to accommodate our computing needs.