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Haibo Yu
Haibo Yu
School of Chemistry and Molecular Bioscience, University of Wollongong, Australia
Verified email at uow.edu.au - Homepage
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Cited by
Year
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
6902006
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
4392010
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
3272006
Accounting for polarization in molecular simulation
H Yu, WF van Gunsteren
Computer Physics Communications 172 (2), 69-85, 2005
2792005
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
2662007
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
2492003
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
2392004
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
1692019
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
1602011
“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
1462006
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
1182006
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
1172013
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
1032008
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
1002008
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
922007
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
912010
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
772007
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
762008
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
752019
The vibrational spectra of protonated water clusters: a benchmark for self-consistent-charge density-functional tight binding
H Yu, Q Cui
The Journal of chemical physics 127 (23), 234504, 2007
662007
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