| 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 | 283 | 2017 |
| 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 | 174 | 2010 |
| 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 | 94 | 2018 |
| 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 | 69 | 2010 |
| NMR Study on the Inclusion Complexes of β-Cyclodextrin with Isoflavones R Zhao, C Sandström, H Zhang, T Tan Molecules 21 (4), 372, 2016 | 66 | 2016 |
| 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 | 66 | 2012 |
| 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 | 50 | 2018 |
| 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 | 50 | 2014 |
| 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 | 49 | 2016 |
| 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 | 49 | 2013 |
| 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 | 46 | 2017 |
| 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 | 45 | 2016 |
| 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 | 43 | 2018 |
| 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 | 42 | 2014 |
| 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 | 41 | 2016 |
| 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 | 37 | 2012 |
| 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 | 36 | 2015 |
| 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 | 35 | 2019 |
| 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 | 33 | 2015 |
| 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 | 32 | 2013 |
David van der SpoelProfessor of Biology, Uppsala University確認したメール アドレス: xray.bmc.uu.se