| MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling Y Song, J Mao, MR Gunner Journal of computational chemistry 30 (14), 2231-2247, 2009 | 268 | 2009 |
| How cytochromes with different folds control heme redox potentials J Mao, K Hauser, MR Gunner Biochemistry 42 (33), 9829-9840, 2003 | 171 | 2003 |
| Are acidic and basic groups in buried proteins predicted to be ionized? J Kim, J Mao, MR Gunner Journal of molecular biology 348 (5), 1283-1298, 2005 | 132 | 2005 |
| Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations MR Gunner, J Mao, Y Song, J Kim Biochimica et Biophysica Acta (BBA)-Bioenergetics 1757 (8), 942-968, 2006 | 112 | 2006 |
| Calculation of proton transfers in bacteriorhodopsin bR and M intermediates Y Song, J Mao, MR Gunner Biochemistry 42 (33), 9875-9888, 2003 | 82 | 2003 |
| Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge TD Bergazin, N Tielker, Y Zhang, J Mao, MR Gunner, K Francisco, ... Journal of computer-aided molecular design 35 (7), 771-802, 2021 | 52 | 2021 |
| Electrostatic Environment of Hemes in Proteins: pKas of Hydroxyl Ligands Y Song, J Mao, MR Gunner Biochemistry 45 (26), 7949-7958, 2006 | 36 | 2006 |
| Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II D Kaur, W Szejgis, J Mao, M Amin, KM Reiss, M Askerka, X Cai, ... Photosynthesis Research 141, 331-341, 2019 | 26 | 2019 |
| Hydrogen bond network analysis reveals the pathway for the proton transfer in the E-channel of T. thermophilus Complex I U Khaniya, C Gupta, X Cai, J Mao, D Kaur, Y Zhang, A Singharoy, ... Biochimica et Biophysica Acta (BBA)-Bioenergetics 1861 (10), 148240, 2020 | 24 | 2020 |
| pH dependence of heme electrochemistry in cytochromes investigated by multiconformation continuum electrostatic calculations K Hauser, J Mao, MR Gunner Biopolymers: Original Research on Biomolecules 74 (1‐2), 51-54, 2004 | 23 | 2004 |
| Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or … Y Zhang, K Haider, D Kaur, VA Ngo, X Cai, J Mao, U Khaniya, X Zhu, ... Journal of Computational Biophysics and Chemistry 20 (02), 111-130, 2021 | 17 | 2021 |
| Identifying the proton loading site cluster in the ba3 cytochrome c oxidase that loads and traps protons X Cai, CY Son, J Mao, D Kaur, Y Zhang, U Khaniya, Q Cui, MR Gunner Biochimica et Biophysica Acta (BBA)-Bioenergetics 1861 (10), 148239, 2020 | 17 | 2020 |
| Tracing the pathways of waters and protons in photosystem II and cytochrome c oxidase D Kaur, X Cai, U Khaniya, Y Zhang, J Mao, M Mandal, MR Gunner Inorganics 7 (2), 14, 2019 | 17 | 2019 |
| Characterizing protein protonation microstates using Monte Carlo sampling U Khaniya, J Mao, RJ Wei, MR Gunner The Journal of Physical Chemistry B 126 (13), 2476-2485, 2022 | 13 | 2022 |
| Comparison of proton transfer paths to the QA and QB sites of the Rb. sphaeroides photosynthetic reaction centers RJ Wei, Y Zhang, J Mao, D Kaur, U Khaniya, MR Gunner Photosynthesis Research 152 (2), 153-165, 2022 | 10 | 2022 |
| Tracing the pathways of waters and protons in photosystem II and cytochrome c oxidase, Inorganics. 7 (2019) 14 D Kaur, X Cai, U Khaniya, Y Zhang, J Mao, M Mandal, MR Gunner | 7 | |
| Multi-Conformation Continuum Electrostatics (MCCE): An efficient, accurate program for calculation of pKas and Ems in proteins JJ Mao, YF Song, M Gunner Biophysical Journal 86 (1), 633A-633A, 2004 | 5 | 2004 |
| Adding conformational flexibility to continuum electrostatics: Assaying the stability and importance of charges buried in proteins. MR Gunner, JJ Mao, K Hauser, J Kim ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 225, U750-U750, 2003 | 3 | 2003 |
| Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers RJ Wei, U Khaniya, J Mao, J Liu, VS Batista, MR Gunner Photosynthesis research 156 (1), 101-112, 2023 | 2 | 2023 |
| Poor Person’s pH Simulation of Membrane Proteins C Gupta, U Khaniya, JW Vant, M Shekhar, J Mao, MR Gunner, ... Computational Design of Membrane Proteins, 197-217, 2021 | 1 | 2021 |
Umesh KhaniyaNational Cancer Institute, NIHVerified email at nih.gov
