化学信息学实验室
2020年发表的部分论文目录
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2020
| [1] | Hong Zhang, Xueguang Shao, Francois Dehez, Wensheng Cai, Christophe Chipot |
| Modulation of Membrane Permeability by Carbon Dioxide | |
| Journal of Computational Chemistry, 2020, 41: 421–426 | |
| [2] | Shuangli Du, Han Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| Free-Energy Landscape of Stepwise, Directional Motion in Multiple Molecular Switches | |
| Journal of Physical Chemistry C, 2020, 124: 6448-6453 | |
| [3] | Heying Feng, Haohao Fu, Xueguang Shao, Wensheng Cai |
| Insights into directional movement in molecular machines from free-energy calculations | |
| Physical Chemistry Chemical Physics, 2020, 22: 7888-7893 | |
| [4] | Yan Sun, Li Ma, Wensheng Cai, Xueguang Shao |
| Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 230: 118046 | |
| [5] | Yan Sun, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Understanding the complexity of the structures in alcohol solutions by temperature–dependent near–infrared spectroscopy | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 229: 117864 | |
| [6] | Li Han, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Three–level simultaneous component analysis for analyzing the near–infrared spectra of aqueous solutions under multiple perturbations | |
| Talanta, 2020, 217: 121036 | |
| [7] | 汪明圆, 崔晓宇, 蔡文生, 邵学广 |
| 温控近红外光谱用于葡萄糖的高灵敏检测 | |
| 化学学报，2020, 78: 125-129 | |
| [8] | Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot |
| Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape | |
| Journal of Chemical Information and Modeling，2020, 60: 5366-5374 | |
| [9] | Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe Chipot |
| Accurate Description of Cation-pi Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost | |
| Journal of Chemical Theory and Computation，2020, 16: 6397-6407 | |
| [10] | 赵洪涛，孙岩，郭一畅，蔡文生，邵学广 |
| 近红外光谱用于低温水结构的分析 | |
| 高等学校化学学报, 2020, 41: 1968-1974 | |
| [11] | Yichang Guo, Haohao Fu, Xueguang Shao, Wensheng Cai |
| Unveiling the Hidden Movements in the Shuttling of Rotaxanes | |
| Chemical Research in Chinese Universities, 2020, 36: 748-754 | |
| [12] | Haochuan Chen, Julio DC Maia, Brian K Radak, David J Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid |
| Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD | |
| Journal of Chemical Information and Modeling, 2020, 60: 5301-5307 | |
| [13] | Eleftherios Zarkadas, Hong Zhang, Wensheng Cai, Gregory Effantin, Jonathan Perot, Jacques Neyton, Christophe Chipot, Guy Schoehn, Francoid Dehez, Hugues Nury |
| The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor | |
| Structure, 2020, 28: 1131-1140 | |
| [14] | Cai Zhang, Xiaoyu Cui, Jie Yang, Xueguang Shao, Yuying Zhang, Dingbin Liu |
| Stimulus-responsive surface-enhanced Raman scattering: a "Trojan horse" strategy for precision molecular diagnosis of cancer | |
| Chemical Science, 2020, 11: 6111-6120 | |
| [15] | Jiahua Tan, Yan Sun, Li Ma, Heying Feng, Yichang Guo, Wensheng Cai, Xueguang Shao |
| Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution | |
| Chemometrics and Intelligent Laboratory Systems, 2020, 206: 104150 | |
| [16] | Yan Sun, Li Ma, Li Wang, Xuewei Zhu, Wensheng Cai, Xueguang Shao |
| Understanding the role of water in the aggregation of proteins and polymers in aqueous solution using near-infrared spectroscopy | |
| NIR news, 2020, 31: 21-24 | |
| [17] | 孙岩, 蔡文生, 邵学广 |
| 水光谱探针及其在结构分析中的应用 | |
| 分析测试学报, 2020, 39: 1204-1208 |