[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