| Biomolecular modeling: goals, problems, perspectives WF van Gunsteren, D Bakowies, R Baron, I Chandrasekhar, M Christen, ... Angewandte Chemie International Edition 45 (25), 4064-4092, 2006 | 751 | 2006 |
| Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field H Yu, TW Whitfield, E Harder, G Lamoureux, I Vorobyov, VM Anisimov, ... Journal of chemical theory and computation 6 (3), 774-786, 2010 | 486 | 2010 |
| Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes D Riccardi, P Schaefer, Y Yang, H Yu, N Ghosh, X Prat-Resina, P König, ... The Journal of Physical Chemistry B 110 (13), 6458-6469, 2006 | 350 | 2006 |
| 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, D York, Q Cui, M Elstner The Journal of Physical Chemistry A 111 (42), 10861-10873, 2007 | 325 | 2007 |
| Accounting for polarization in molecular simulation H Yu, WF van Gunsteren Computer Physics Communications 172 (2), 69-85, 2005 | 290 | 2005 |
| Development of a simple, self-consistent polarizable model for liquid water H Yu, T Hansson, WF van Gunsteren The Journal of chemical physics 118 (1), 221-234, 2003 | 256 | 2003 |
| Theoretical screening of single transition metal atoms embedded in MXene defects as superior electrocatalyst of nitrogen reduction reaction L Li, X Wang, H Guo, G Yao, H Yu, Z Tian, B Li, L Chen Small Methods 3 (11), 1900337, 2019 | 254 | 2019 |
| Charge-on-spring polarizable water models revisited: from water clusters to liquid water to ice H Yu, WF van Gunsteren The Journal of chemical physics 121 (19), 9549-9564, 2004 | 246 | 2004 |
| Ion selectivity in channels and transporters B Roux, S Bernèche, B Egwolf, B Lev, SY Noskov, CN Rowley, H Yu Journal of general physiology 137 (5), 415-426, 2011 | 174 | 2011 |
| “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 |
| Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field Y Luo, W Jiang, H Yu, AD MacKerell, B Roux Faraday discussions 160, 135-149, 2013 | 125 | 2013 |
| Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models H Yu, DP Geerke, H Liu, WF van Gunsteren Journal of computational chemistry 27 (13), 1494-1504, 2006 | 120 | 2006 |
| Description of phosphate hydrolysis reactions with the self-consistent-charge density-functional-tight-binding (SCC-DFTB) theory. 1. Parameterization Y Yang, H Yu, D York, M Elstner, Q Cui Journal of chemical theory and computation 4 (12), 2067-2084, 2008 | 113 | 2008 |
| Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin P Phatak, N Ghosh, H Yu, Q Cui, M Elstner Proceedings of the National Academy of Sciences 105 (50), 19672-19677, 2008 | 105 | 2008 |
| Two mechanisms of ion selectivity in protein binding sites H Yu, SY Noskov, B Roux Proceedings of the National Academy of Sciences 107 (47), 20329-20334, 2010 | 101 | 2010 |
| Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis H Guo, L Li, X Wang, G Yao, H Yu, Z Tian, B Li, L Chen ACS applied materials & interfaces 11 (40), 36506-36514, 2019 | 98 | 2019 |
| Mechanochemical coupling in the myosin motor domain. II. Analysis of critical residues H Yu, L Ma, Y Yang, Q Cui PLoS computational biology 3 (2), e23, 2007 | 98 | 2007 |
| Polarisable force fields: what do they add in biomolecular simulations? VSS Inakollu, DP Geerke, CN Rowley, H Yu Current Opinion in Structural Biology 61, 182-190, 2020 | 88 | 2020 |
| Mechanochemical coupling in the myosin motor domain. I. Insights from equilibrium active-site simulations H Yu, L Ma, Y Yang, Q Cui PLoS computational biology 3 (2), e21, 2007 | 86 | 2007 |
| Extensive conformational transitions are required to turn on ATP hydrolysis in myosin Y Yang, H Yu, Q Cui Journal of molecular biology 381 (5), 1407-1420, 2008 | 83 | 2008 |
Benoit RouxProfessor of Biochemistry, The university of ChicagoVerified email at uchicago.edu
