2021
| [347] | Haohao Fu, Christophe Chipot, Wensheng Cai, and Xueguang Shao |
| Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions | |
| The Journal of Physical Chemistry Letters, 2021, 12: 613–619 | |
| [348] | Hong Zhang, Yichang Guo, Christophe Chipot, Wensheng Cai, and Xueguang Shao |
| Nanomachine-Assisted Ion Transport Across Membranes: From Mechanism to Rational Design and Applications | |
| The Journal of Physical Chemistry Letters, 2021, 12: 3281–3287 | |
| [349] | Jin Zhang, Cheng Guo, Wensheng Cai, Xueguang Shao |
| Direct Non-trilinear Decomposition for Analyzing High-dimensional Data with Imperfect Trilinearity | |
| Chemometrics and Intelligent Laboratory Systems, 2021, 210: 104244 | |
| [350] | Biao Ma, Li Wang, Li Han, Wensheng Cai, Xueguang Shao |
| Understanding the Effect of Urea on the Phase Transition of Poly(N-isopropylacrylamide) in Aqueous Solution by Temperature-dependent Near-infrared Spectroscopy | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 253: 119573 | |
| [351] | Chaoshu Duan，Wensheng Cai，Xueguang Shao |
| Multivariate Optical Computing and Next-generation Spectrometer | |
| Chinese Journal of Analytical Chemistry, 2021, 49: 593-601 | |
| [352] | Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, and Christophe Chipot |
| BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations | |
| Journal of Chemical Information and Modeling, 2021, 61: 2123 | |
| [353] | Haohao Fu, Haochuan Chen, Hong Zhang, Xueguang Shao, Wensheng Cai |
| Accurate Estimation of Protein-ligand Binding Free Energies Based on Geometric Restraints | |
| Acta Chimica Sinica, 2021, 4: 472-480 | |
| [354] | Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
| Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein?Ligand Binding Affinities Dominated by Cation?π Interactions | |
| Journal of Chemical Theory and Computation 2021, 17: 3908–3915 | |
| [355] | Haochuan Chen, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
| Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential | |
| Journal of Chemical Theory and Computation 2021, 17: 3886-3894 | |
| [356] | Hong Zhang, Wensheng Cai and Xueguang Shao |
| Regulation of aquaporin-3 water permeability by hyaluronan | |
| Physical Chemistry Chemical Physics 2021, 23, 25706-25711 | |
| [357] | Weijia Zhang, Xueguang Shao, Wensheng Cai |
| Molecular Simulation of the Antifreeze Mechanism of Antifreeze Proteins | |
| Progress in Chemistry 2021, 10, 1797-1811 | |
| [358] | Mengyao Miao, Yichang Guo, Xueguang Shao, Wensheng Cai |
| Mechanism of Ion Transport Across Membranes Assisted by Molecular Shuttles | |
| Chemical Journal of Chinese Universities 2021, 10, 3116-3124 | |
| [359] | Mengyao Miao, Haohao Fu, Hong Zhang, Xueguang Shao, Christophe Chipot and Wensheng Cai |
| Avoiding non-equilibrium effects in adaptive biasing force calculations | |
| Molecular Simulation 2021, 47, 390-394 | |
| [360] | Tianjiang Sun, Xuming Yuan, Ke Wang, Shibing Zheng, Jinqing Shi, Qiu Zhang, Wensheng Cai, Jing Liang, Zhanliang Tao |
| An ultralow-temperature aqueous zinc-ion battery | |
| Journal of Materials Chemistry A 2021, 9, 7042–7047 |