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Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach., , , and . J. Comput. Chem., 26 (9): 915-931 (2005)Integrated Modeling Program, Applied Chemical Theory (IMPACT)., , , , , , , , , and 8 other author(s). J. Comput. Chem., 26 (16): 1752-1780 (2005)Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithms.. Computational Molecular Dynamics, volume 4 of Lecture Notes in Computational Science and Engineering, Springer, (1999)Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests., , , , , , , and . J. Comput. Chem., 23 (16): 1515-1531 (2002)Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field, , , , , , , , , and 19 other author(s). Journal of the American Chemical Society, (2015)Blue Gene: A vision for protein science using a petaflop supercomputer., , , , , , , , , and 42 other author(s). IBM Syst. J., 40 (2): 310-327 (2001)Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding, , , , and . Proceedings of the National Academy of Sciences, 104 (3): 808-813 (2007)Exploiting Physical Parallelism Using Supercomputers: Two Examples from Chemical Physics., , and . Computer, 20 (5): 9-21 (1987)Massively parallel molecular dynamics simulations of lysozyme unfolding., , , , , and . IBM J. Res. Dev., 52 (1-2): 19-30 (2008)