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New Scalability Frontiers in Ab Initio Electronic Structure Calculations Using the BG/L Supercomputer., , and . PARA, volume 4699 of Lecture Notes in Computer Science, page 1026-1035. Springer, (2006)Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields., , and . Journal of Computer-Aided Molecular Design, 18 (12): 773-784 (2004)Blue Gene: A vision for protein science using a petaflop supercomputer., , , , , , , , , and 42 other author(s). IBM Systems Journal, 40 (2): 310-327 (2001)Vortex Methods for Massively Parallel Computer Architectures., , , , , and . VECPAR, volume 5336 of Lecture Notes in Computer Science, page 479-489. Springer, (2008)New Scoring Functions for Virtual Screening from Molecular Dynamics Simulations with a Quantum-Refined Force-Field (QRFF-MD). Application to Cyclin-Dependent Kinase 2., , , , , , , and . Journal of Chemical Information and Modeling, 46 (1): 254-263 (2006)Early Experience with Scientific Applications on the Blue Gene/L Supercomputer., , , , , , , , , and 16 other author(s). Euro-Par, volume 3648 of Lecture Notes in Computer Science, page 560-570. Springer, (2005)Computer simulations for organic light-emitting diiodes., and . IBM Journal of Research and Development, 45 (1): 101-114 (2001)DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective., , and . IBM Journal of Research and Development, 45 (3): 397-408 (2001)New advances in chemistry and materials science with CPMD and parallel computing., and . Parallel Computing, 26 (7-8): 819-842 (2000)Atomic wavefunction initialization in ab initio., , and . Parallel Computing, 34 (6-8): 441-450 (2008)