| 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 | 349 | 2006 |
| 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 | 208 | 2005 |
| Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules P Schaefer, D Riccardi, Q Cui The Journal of chemical physics 123 (1), 2005 | 166 | 2005 |
| “Proton holes” in long-range proton transfer reactions in solution and enzymes: A theoretical analysis D Riccardi, P König, X Prat-Resina, H Yu, M Elstner, T Frauenheim, Q Cui Journal of the American Chemical Society 128 (50), 16302-16311, 2006 | 159 | 2006 |
| Importance of van der Waals Interactions in QM/MM Simulations D Riccardi, G Li, Q Cui The Journal of Physical Chemistry B 108 (20), 6467-6478, 2004 | 142 | 2004 |
| Interactions of the Osmolyte Glycine Betaine with Molecular Surfaces in Water: Thermodynamics, Structural Interpretation, and Prediction of m-Values MW Capp, LM Pegram, RM Saecker, M Kratz, D Riccardi, T Wendorff, ... Biochemistry 48 (43), 10372-10379, 2009 | 127 | 2009 |
| Highly mechanosensitive ion channels from graphene-embedded crown ethers A Fang, K Kroenlein, D Riccardi, A Smolyanitsky Nature Materials 18 (1), 76-81, 2019 | 111 | 2019 |
| Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer K Range, D Riccardi, Q Cui, M Elstner, DM York Physical Chemistry Chemical Physics 7 (16), 3070-3079, 2005 | 100 | 2005 |
| Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor D Riccardi, P König, H Guo, Q Cui Biochemistry 47 (8), 2369-2378, 2008 | 90 | 2008 |
| Application of elastic network models to proteins in the crystalline state D Riccardi, Q Cui, GN Phillips Biophysical journal 96 (2), 464-475, 2009 | 86 | 2009 |
| p K a Analysis for the Zinc-Bound Water in Human Carbonic Anhydrase II: Benchmark for “Multiscale” QM/MM Simulations and Mechanistic Implications D Riccardi, Q Cui The Journal of Physical Chemistry A 111 (26), 5703-5711, 2007 | 73 | 2007 |
| Why mercury prefers soft ligands D Riccardi, HB Guo, JM Parks, B Gu, AO Summers, SM Miller, L Liang, ... The Journal of Physical Chemistry Letters 4 (14), 2317-2322, 2013 | 71 | 2013 |
| Quasi-chemical theory and the standard free energy of H+ (aq) P Grabowski, D Riccardi, MA Gomez, D Asthagiri, LR Pratt The Journal of Physical Chemistry A 106 (40), 9145-9148, 2002 | 66 | 2002 |
| X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C … P Lian, HB Guo, D Riccardi, A Dong, JM Parks, Q Xu, EF Pai, SM Miller, ... Biochemistry 53 (46), 7211-7222, 2014 | 63 | 2014 |
| Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations D Riccardi, S Yang, Q Cui Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1804 (2), 342-351, 2010 | 61 | 2010 |
| Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations D Riccardi, H Guo, JM Parks, B Gu, L Liang, JC Smith Journal of Chemical Theory and Computation 9 (1), 555-569, 2013 | 57 | 2013 |
| Environmental mercury chemistry–in silico A Asaduzzaman, D Riccardi, AT Afaneh, CJ Cooper, JC Smith, F Wang, ... Accounts of Chemical Research 52 (2), 379-388, 2019 | 49 | 2019 |
| Survey of data and models for refrigerant mixtures containing halogenated olefins IH Bell, D Riccardi, A Bazyleva, MO McLinden Journal of Chemical & Engineering Data 66 (6), 2335-2354, 2021 | 47 | 2021 |
| Mercury methylation by HgcA: theory supports carbanion transfer to Hg (II) J Zhou, D Riccardi, A Beste, JC Smith, JM Parks Inorganic chemistry 53 (2), 772-777, 2014 | 47 | 2014 |
| Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse X-ray scattering D Riccardi, Q Cui, GN Phillips Biophysical journal 99 (8), 2616-2625, 2010 | 45 | 2010 |
Qiang CuiBoston University (previously University of Wisconsin, Madison)Geverifieerd e-mailadres voor bu.edu