2021
| [459] | 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 | |
| [460] | 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 | |
| [461] | 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 | |
| [462] | 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 | |
| [463] | Chaoshu Duan，Wensheng Cai，Xueguang Shao |
| Multivariate Optical Computing and Next-generation Spectrometer | |
| Chinese Journal of Analytical Chemistry, 2021, 49: 593-601 | |
| [464] | 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 | |
| [465] | 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 | |
| [466] | 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 | |
| [467] | 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 | |
| [468] | Zhen-Ya Liu, An-An Liu, Haohao Fu, Qing-Yuan Cheng, Ming-Yu Zhang, Man-Man Pan, Li-Ping Liu, Meng-Yao Luo, Bo Tang, Wei Zhao, Juan Kong, Xueguang Shao, Dai-Wen Pang* |
| Breaking through the Size Control Dilemma of Silver Chalcogenide Quantum Dots via Trialkylphosphine-Induced Ripening: Leading to Ag2Te Emitting from 950 to 2100 nm | |
| Journal of American Chemical Society 2021, 143, 12867-12877 | |
| [469] | Ming-Yu Zhang, An-An Liu, Haohao Fu, Wei Zhang, Shu-Han Zhang, Zhen-Ya Liu, Lin-Han Jiang, Xueguang Shao, and Dai-Wen Pang |
| Regulation of Silver Precursor Reactivity via Tertiary Phosphine to Synthesize Near-Infrared Ag2Te with Photoluminescence Quantum Yield of up to 14.7% | |
| Chemistry of Materials 2021, 33, 9524–9533 | |
| [470] | Hong Zhang, Wensheng Cai and Xueguang Shao |
| Regulation of aquaporin-3 water permeability by hyaluronan | |
| Physical Chemistry Chemical Physics 2021, 23, 25706-25711 | |
| [471] | Weijia Zhang, Xueguang Shao, Wensheng Cai |
| Molecular Simulation of the Antifreeze Mechanism of Antifreeze Proteins | |
| Progress in Chemistry 2021, 10, 1797-1811 | |
| [472] | 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 | |
| [473] | 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 |