化学信息学实验室
2021年发表的部分论文目录
2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books
2021
| [1] | Haohao Fu, Christophe Chipot, Wensheng Cai, Xueguang Shao |
| Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions | |
| The Journal of Physical Chemistry Letters, 2021, 12: 613–619 | |
| [2] | Hong Zhang, Yichang Guo, Christophe Chipot, Wensheng Cai, 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 | |
| [3] | 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 | |
| [4] | 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 | |
| [5] | 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 | |
| [6] | Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot |
| BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations | |
| Journal of Chemical Information and Modeling, 2021, 61: 2123 | |
| [7] | 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 | |
| [8] | 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 | |
| [9] | 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 | |
| [10] | 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 | |
| [11] | 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 | |
| [12] | Hong Zhang, Wensheng Cai and Xueguang Shao |
| Regulation of aquaporin-3 water permeability by hyaluronan | |
| Physical Chemistry Chemical Physics 2021, 23, 25706-25711 | |
| [13] | 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 | |
| [14] | 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 | |
| [15] | 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 | |
| [16] | 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 |