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Po Hu, Ph.D.

Affiliations: 
Chemistry New York University, New York, NY, United States 
Area:
Enzyme simulations
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"Po Hu"
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Yingkai Zhang grad student 2008 NYU
 (Computer simulations of histone -modifying enzymes.)

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Publications

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Wu R, Hu P, Wang S, et al. (2009) Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study. Journal of Chemical Theory and Computation. 6: 337
Fahie K, Hu P, Swatkoski S, et al. (2009) Side chain specificity of ADP-ribosylation by a sirtuin. The Febs Journal. 276: 7159-76
Ke Z, Zhou Y, Hu P, et al. (2009) Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 113: 12750-8
Hu P, Wang S, Zhang Y. (2008) Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations. Journal of the American Chemical Society. 130: 16721-8
Hu P, Wang S, Zhang Y. (2008) How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations. Journal of the American Chemical Society. 130: 3806-13
Liu Z, Young AW, Hu P, et al. (2007) Tuning the membrane selectivity of antimicrobial peptides by using multivalent design. Chembiochem : a European Journal of Chemical Biology. 8: 2063-5
Wang S, Hu P, Zhang Y. (2007) Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9. The Journal of Physical Chemistry. B. 111: 3758-64
Wang L, Yu X, Hu P, et al. (2007) A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV. Journal of the American Chemical Society. 129: 4731-7
Corminboeuf C, Hu P, Tuckerman ME, et al. (2006) Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein Journal of the American Chemical Society. 128: 4530-4531
Hu P, Zhang Y. (2006) Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: an ab initio QM/MM-FE study with multiple initial structures. Journal of the American Chemical Society. 128: 1272-8
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