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Haiyang Zhang
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Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents
J Zhang, H Zhang, T Wu, Q Wang, D van der Spoel
Journal of Chemical Theory and Computation 13 (3), 1034-1043, 2017
2382017
Analysis of the Conformational Stability and Activity of Candida antarctica Lipase B in Organic Solvents INSIGHT FROM MOLECULAR DYNAMICS AND QUANTUM MECHANICS/SIMULATIONS
C Li, T Tan, H Zhang, W Feng
Journal of biological chemistry 285 (37), 28434-28441, 2010
1662010
Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models
H Zhang, C Yin, Y Jiang, D van der Spoel
Journal of chemical information and modeling 58 (5), 1037-1052, 2018
832018
Investigation of the inclusions of puerarin and daidzin with β-cyclodextrin by molecular dynamics simulation
H Zhang, W Feng, C Li, T Tan
The Journal of Physical Chemistry B 114 (14), 4876-4883, 2010
662010
Molecular Recognition in Different Environments: β-Cyclodextrin Dimer Formation in Organic Solvents
H Zhang, T Tan, W Feng, D Van Der Spoel
The Journal of Physical Chemistry B 116 (42), 12684-12693, 2012
622012
NMR Study on the Inclusion Complexes of β-Cyclodextrin with Isoflavones
R Zhao, C Sandström, H Zhang, T Tan
Molecules 21 (4), 372, 2016
602016
Polymer monoliths with chelating functionalities for solid phase extraction of metal ions from water
H Wang, H Zhang, Y Lv, F Svec, T Tan
Journal of Chromatography A 1343, 128-134, 2014
492014
Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents
H Zhang, Y Jiang, Z Cui, C Yin
Journal of chemical information and modeling 58 (8), 1669-1681, 2018
432018
Free Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton
H Zhang, Y Jiang, H Yan, C Yin, T Tan, D van der Spoel
The Journal of Physical Chemistry Letters 8 (12), 2705–2712, 2017
432017
Rational Design of Methodology-Independent Metal Parameters Using a Nonbonded Dummy Model
Y Jiang, H Zhang, T Tan
Journal of chemical theory and computation 12 (7), 3250-3260, 2016
432016
Quantification of solvent contribution to the stability of non-covalent complexes
H Zhang, T Tan, C Hetényi, D van der Spoel
Journal of Chemical Theory and Computation 9 (10), 4542-4551, 2013
432013
Cooperative Binding of Cyclodextrin Dimers to Isoflavone Analogues Elucidated by Free Energy Calculations
H Zhang, T Tan, C Hetényi, Y Lv, D van der Spoel
The Journal of Physical Chemistry C 118 (13), 7163–7173, 2014
402014
Atomistic Simulation of Protein Encapsulation in Metal-Organic Frameworks
H Zhang, Y Lv, T Tan, D van der Spoel
The Journal of Physical Chemistry B 120 (3), 477-484, 2016
372016
Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host–Guest Complexes
H Zhang, C Yin, H Yan, D van der Spoel
Journal of Chemical Information and Modeling 56 (10), 2080-2092, 2016
352016
Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization
H Zhang, T Tan, D van der Spoel
Journal of Chemical Theory and Computation 11 (11), 5103–5113, 2015
352015
Insight into the Structural Deformations of Beta-Cyclodextrin Caused by Alcohol Cosolvents and Guest Molecules
H Zhang, C Ge, D van der Spoel, W Feng, T Tan
The Journal of Physical Chemistry B 116 (12), 3880-3889, 2012
352012
Effective Biodegradation of Aflatoxin B1 Using the Bacillus licheniformis (BL010) Strain
Y Wang, H Zhang, H Yan, C Yin, Y Liu, Q Xu, X Liu, Z Zhang
Toxins 10 (12), 497, 2018
342018
Photoswitchable molecular switches featuring both axial and tetrahedral chirality
Y Xie, D Fu, O Jin, H Zhang, J Wei, J Guo
Journal of Materials Chemistry C 1 (44), 7346-7356, 2013
322013
Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy
Y Jiang, H Zhang, W Feng, T Tan
Journal of chemical information and modeling 55 (12), 2575-2586, 2015
312015
Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods
D van der Spoel, S Manzetti, H Zhang, A Klamt
ACS Omega 4 (9), 13772-13781, 2019
292019
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Articles 1–20