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] | 段潮舒,蔡文生,邵学广 |
多元光学计算与下一代光谱仪 | |
分析化学, 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] | 付浩浩, 陈淏川, 张宏, 邵学广, 蔡文生 |
基于几何约束的蛋白质-配体准确结合自由能计算 | |
化学学报, 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] | 张维佳, 邵学广, 蔡文生 |
抗冻蛋白抗冻机制的分子模拟研究 | |
化学进展 2021, 10, 1797-1811 | |
[358] | 妙孟姚, 郭一畅, 邵学广, 蔡文生 |
分子梭协助离子跨膜运输的机理研究 | |
高等学校化学学报 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 |