| Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: An ab initio QM/MM-FE study with multiple initial structures P Hu, Y Zhang Journal of the American Chemical Society 128 (4), 1272-1278, 2006 | 170 | 2006 |
| A Water-Mediated and Substrate-Assisted Catalytic Mechanism for Sulfolobus solfataricus DNA Polymerase IV L Wang, X Yu, P Hu, S Broyde, Y Zhang Journal of the American Chemical Society 129 (15), 4731-4737, 2007 | 138 | 2007 |
| Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein C Corminboeuf, P Hu, ME Tuckerman, Y Zhang Journal of the American Chemical Society 128 (14), 4530-4531, 2006 | 129 | 2006 |
| Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations P Hu, S Wang, Y Zhang Journal of the American Chemical Society 130 (49), 16721-16728, 2008 | 96 | 2008 |
| Flexibility of catalytic zinc coordination in thermolysin and HDAC8: A Born− Oppenheimer ab initio QM/MM molecular dynamics study R Wu, P Hu, S Wang, Z Cao, Y Zhang Journal of chemical theory and computation 6 (1), 337-343, 2010 | 93 | 2010 |
| How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations P Hu, S Wang, Y Zhang Journal of the American Chemical Society 130 (12), 3806-3813, 2008 | 88 | 2008 |
| Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: The case of histone lysine methyltransferase SET7/9 S Wang, P Hu, Y Zhang The Journal of Physical Chemistry B 111 (14), 3758-3764, 2007 | 84 | 2007 |
| Tuning the membrane selectivity of antimicrobial peptides by using multivalent design Z Liu, AW Young, P Hu, AJ Rice, C Zhou, Y Zhang, NR Kallenbach ChemBioChem 8 (17), 2063-2065, 2007 | 71 | 2007 |
| Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born− Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations Z Ke, Y Zhou, P Hu, S Wang, D Xie, Y Zhang The Journal of Physical Chemistry B 113 (38), 12750-12758, 2009 | 47 | 2009 |
| Side chain specificity of ADP‐ribosylation by a sirtuin K Fahie, P Hu, S Swatkoski, RJ Cotter, Y Zhang, C Wolberger The FEBS journal 276 (23), 7159-7176, 2009 | 38 | 2009 |
| Computer simulations of histone-modifying enzymes P Hu New York University, 2008 | | 2008 |
| Unconventional Catalytic Mechanism for histone deacetylase suggested by a DFT-QM/MM study C Corminboeuf, P Hu, ME Tuckerman, Y Zhang Abstracts of Papers, 231st ACS National Meeting, Atlanta, GA, United States …, 2006 | | 2006 |
