Haibo Yu

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	Wszystkie	Od 2020
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Benoit RouxProfessor of Biochemistry, The university of ChicagoZweryfikowany adres z uchicago.edu
Qiang CuiBoston University (previously University of Wisconsin, Madison)Zweryfikowany adres z bu.edu
Xingyong WangUniversity of WollongongZweryfikowany adres z uow.edu.au
Xavier DauraUNIVERSIDAD AUTONOMA DE BARCELONAZweryfikowany adres z uab.cat
Chris OostenbrinkUniversity of Natural Resources and Life Sciences, ViennaZweryfikowany adres z boku.ac.at
Danielle SkropetaUniversity of WollongongZweryfikowany adres z uow.edu.au
Hongtao ZhuUniversity of WollongongZweryfikowany adres z uow.edu.au
Nam TranPh.D., Nanyang Technological UniversityZweryfikowany adres z ntu.edu.sg
kiet tieuZweryfikowany adres z uow.edu.au
Andrew P MontgomeryUniversity of SydneyZweryfikowany adres z sydney.edu.au
Troy W. WhitfieldWhitehead InstituteZweryfikowany adres z wi.mit.edu
Nico van der VegtProfessor of Physical Chemistry, Technical University of DarmstadtZweryfikowany adres z cpc.tu-darmstadt.de
Riccardo BaronThe University of UtahZweryfikowany adres z utah.edu
Daniel TrzesniakErnst & Young AGZweryfikowany adres z ch.ey.com
Paul KellerUniversity of WollongongZweryfikowany adres z uow.edu.au
Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreZweryfikowany adres z rx.umaryland.edu
Sergei NoskovFull Professor, Centre for Molecular Simulations, University of CalgaryZweryfikowany adres z ucalgary.ca
Christopher RowleyAssociate Professor of Chemistry, Carleton UniversityZweryfikowany adres z cunet.carleton.ca
Xavier Prat-ResinaAssociate Professor of Chemistry, University of Minnesota RochesterZweryfikowany adres z r.umn.edu
Peter H. KoenigCorporate Functions R&D, Procter and GambleZweryfikowany adres z pg.com

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Haibo Yu

School of Chemistry and Molecular Bioscience, University of Wollongong, Australia

Zweryfikowany adres z uow.edu.au - Strona główna

Computational Chemistry Computational Biophysics Computer-Aided Drug Design


Tytuł Sortuj wg cytatów Sortuj wg roku Sortuj wg tytułu	Cytowane przez Cytowane przez	Rok
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	763	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	491	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	347	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	333	2007
Accounting for polarization in molecular simulation H Yu, WF van Gunsteren Computer Physics Communications 172 (2), 69-85, 2005	290	2005
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	267	2019
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	260	2003
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	245	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	176	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	158	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	126	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	119	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	115	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	111	2008
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	104	2019
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	100	2010
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	99	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	91	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	88	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	84	2008

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