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CASTELO: Clustered Atom Subtypes aidEd Lead Optimization - a combined machine learning and molecular modeling method.

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Drying and Hydrophobic Collapse of Paraffin Plates, , and . J. Phys. Chem. B, (2005)Modeling mutations of influenza virus with IBM Blue Gene., , , , and . IBM J. Res. Dev., 55 (5): 7 (2011)Protein folding trajectory analysis using patterned clusters., , and . APBC, page 95-104. Imperial College Press, London, (2005)Free energy landscape of protein folding in water: Explicit vs. implicit solvent. Proteins: Structure, Function, and Genetics, (November 2003)Combinatorial Pattern Discovery Approach for the Folding Trajectory Analysis of a β-Hairpin., and . PLoS Comput. Biol., (2005)Magnitude and spatial orientation of the hydrophobic moments of multi-domain proteins., , , , and . Int. J. Bioinform. Res. Appl., 2 (2): 161-176 (2006)Blue Gene: A vision for protein science using a petaflop supercomputer., , , , , , , , , and 42 other author(s). IBM Syst. J., 40 (2): 310-327 (2001)Blue Matter: Strong Scaling of Molecular Dynamics on Blue Gene/L., , , , , , , , , and 4 other author(s). International Conference on Computational Science (2), volume 3992 of Lecture Notes in Computer Science, page 846-854. Springer, (2006)PROTERAN: animated terrain evolution for visual analysis of patterns in protein folding trajectory, , , and . Bioinformatics, (2007)CASTELO: Clustered Atom Subtypes aidEd Lead Optimization - a combined machine learning and molecular modeling method., , , , , and . CoRR, (2020)