| CHARMM: the biomolecular simulation program BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ... Journal of computational chemistry 30 (10), 1545-1614, 2009 | 10183 | 2009 |
| DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB) M Gaus, Q Cui, M Elstner Journal of chemical theory and computation 7 (4), 931-948, 2011 | 1298 | 2011 |
| Allostery and cooperativity revisited Q Cui, M Karplus Protein science 17 (8), 1295-1307, 2008 | 805 | 2008 |
| A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method Q Cui, M Elstner, E Kaxiras, T Frauenheim, M Karplus The Journal of Physical Chemistry B 105 (2), 569-585, 2001 | 761 | 2001 |
| Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications AS Christensen, T Kubar, Q Cui, M Elstner Chemical Reviews 116 (9), 5301-5337, 2016 | 559 | 2016 |
| FTO-mediated formation of N6-hydroxymethyladenosine and N6-formyladenosine in mammalian RNA Y Fu, G Jia, X Pang, RN Wang, X Wang, CJ Li, S Smemo, Q Dai, ... Nature communications 4 (1), 1798, 2013 | 527 | 2013 |
| Normal mode analysis: theory and applications to biological and chemical systems Q Cui, I Bahar CRC press, 2005 | 464 | 2005 |
| Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications M Gaus, X Lu, M Elstner, Q Cui Journal of chemical theory and computation 10 (4), 1518-1537, 2014 | 406 | 2014 |
| Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a … Y Yang, H Yu, DM York, Q Cui, M Elstner J. Phys Chem. A 111, 10861-10873, 2007 | 371 | 2007 |
| Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes D Riccardi, P Schaefer, Yang, H Yu, N Ghosh, X Prat-Resina, P König, ... The Journal of Physical Chemistry B 110 (13), 6458-6469, 2006 | 354 | 2006 |
| Structural insight into substrate preference for TET-mediated oxidation L Hu, J Lu, J Cheng, Q Rao, Z Li, H Hou, Z Lou, L Zhang, W Li, W Gong, ... Nature 527 (7576), 118-122, 2015 | 348 | 2015 |
| A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca2+-ATPase G Li, Q Cui Biophysical Journal 83 (5), 2457-2474, 2002 | 262 | 2002 |
| Density functional tight binding: application to organic and biological molecules M Gaus, Q Cui, M Elstner Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 49-61, 2014 | 236 | 2014 |
| A new coarse-grained model for water: the importance of electrostatic interactions Z Wu, Q Cui, A Yethiraj The Journal of Physical Chemistry B 114 (32), 10524-10529, 2010 | 222 | 2010 |
| pKa Calculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations: A Quantitative Test of QM/MM Protocols D Riccardi, P Schaefer, Q Cui The Journal of Physical Chemistry B 109 (37), 17715-17733, 2005 | 212 | 2005 |
| Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations Q Cui, M Karplus The Journal of Chemical Physics 112 (3), 1133-1149, 2000 | 204 | 2000 |
| Is a “proton wire” concerted or stepwise? A model study of proton transfer in carbonic anhydrase Q Cui, M Karplus The Journal of Physical Chemistry B 107 (4), 1071-1078, 2003 | 202 | 2003 |
| Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications X Lu, M Gaus, M Elstner, Q Cui The Journal of Physical Chemistry B 119 (3), 1062-1082, 2015 | 198 | 2015 |
| Hydrogen elimination from a hydroxycyclopentadienyl ruthenium (II) hydride: Study of hydrogen activation in a ligand− metal bifunctional hydrogenation catalyst CP Casey, JB Johnson, SW Singer, Q Cui Journal of the American Chemical Society 127 (9), 3100-3109, 2005 | 197 | 2005 |
| A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method PH König, M Hoffmann, T Frauenheim, Q Cui The Journal of Physical Chemistry B 109 (18), 9082-9095, 2005 | 196 | 2005 |
Arun YethirajUniversity of WisconsinVerified email at wisc.edu
