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Chakravorty, Dhruva K; Li, Pengfei; Tran, Trang T et al. (2016) Metal Ion Capture Mechanism of a Copper Metallochaperone. Biochemistry 55:501-9
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Miao, Yipu; Merz Jr, Kenneth M (2015) Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units. J Chem Theory Comput 11:1449-62
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Ucisik, Melek N; Chakravorty, Dhruva K; Merz Jr, Kenneth M (2015) Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusF. Biochemistry 54:4226-35
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Chakravorty, Dhruva K; Merz Jr, Kenneth M (2014) Studying allosteric regulation in metal sensor proteins using computational methods. Adv Protein Chem Struct Biol 96:181-218
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Faver, John C; Merz Jr, Kenneth M (2014) Fragment-based error estimation in biomolecular modeling. Drug Discov Today 19:45-50
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Pan, Li-Li; Yang, Yue; Merz Jr, Kenneth M (2014) Origin of product selectivity in a prenyl transfer reaction from the same intermediate: exploration of multiple FtmPT1-catalyzed prenyl transfer pathways. Biochemistry 53:6126-38
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Chakravorty, Dhruva K; Wang, Bing; Lee, Chul Won et al. (2013) Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods. J Biomol NMR 56:125-37
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Chakravorty, Dhruva K; Parker, Trent M; Guerra, Alfredo J et al. (2013) Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins. J Am Chem Soc 135:30-3
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Ucisik, Melek N; Chakravorty, Dhruva K; Merz Jr, Kenneth M (2013) Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusB. Biochemistry 52:6911-23
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Zheng, Zheng; Merz Jr, Kenneth M (2013) Development of the knowledge-based and empirical combined scoring algorithm (KECSA) to score protein-ligand interactions. J Chem Inf Model 53:1073-83
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Showing the most recent 10 out of 32 publications
