化学信息学实验室
2022年发表的部分论文目录
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
2022
| [1] | Haohao Fu, Xueguang Shao, Wensheng Cai |
| Computer-aided design of molecular machines: techniques, paradigms and difficulties | |
| Physical Chemistry Chemical Physics, 2022, 24, 1286–1299 | |
| [2] | Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, and Christophe Chipot |
| MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation | |
| Journal of Chemical Information and Modeling, 2022, 62, 1–8 | |
| [3] | Haihui Du, Ke Wang, Tianjiang Sun, Jinqiang Shi, Xunzhu Zhou, Wensheng Cai, Zhanliang Tao |
| Improving zinc anode reversibility by hydrogen bond in hybrid aqueous electrolyte | |
| Chemical Engineering Journal, 2022, 427, 131705. | |
| [4] | Tao Su, Yan Sun, Li Han, Wensheng Cai, Xueguang Shao |
| Revealing the interactions of water with cryoprotectant and protein by near–infrared spectroscopy | |
| Spectrochimica Acta, Part A, 2022, 266, 120417. | |
| [5] | Shiying Wang, Mian Wang, Li Han, Yan Sun, Wensheng Cai, Xueguang Shao |
| Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent nearinfrared spectroscopy | |
| Spectrochimica Acta, Part A, 2022, 267, 120581. | |
| [6] | Mengyao Miao, Xueguang Shao, Wensheng Cai |
| Conformational Change from U- to I?Shape of Ion Transporters Facilitates K+ Transport across Lipid Bilayers | |
| Journal of Physical Chemistry B 2022, 126, 1520?1528 | |
| [7] | Haochuan Chen, Dylan Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Beno?t Roux, and Christophe Chipot |
| Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls | |
| Journal of Chemical Theory and Computation 2022, 18, 3, 1406–1422 | |
| [8] | Yan Sun, Wensheng Cai, Xueguang Shao |
| Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy | |
| Molecules 2022, 27, 452 | |
| [9] | Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Anna Pavlova, Xueguang Shao, James C. Gumbart, Fran?ois Dehez, Beno?t Roux, Wensheng Cai, Christophe Chipot |
| Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations | |
| Nature Protocols, DOI: 10.1038/s41596-021-00676-1 | |
| [10] | Shaoli Cui, Weijia Zhang, Xueguang Shao, and Wensheng Cai |
| Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It | |
| Journal of Chemical Information and Modeling 2022, https://doi.org/10.1021/acs.jcim.1c00915 | |
| [11] | Zhiyou Zong, Scott Mazurkewich, Caroline S. Pereira, Haohao Fu, Wensheng Cai, Xueguang Shao, Munir S. Skaf, Johan Larsbrink, Leila Lo Leggio |
| Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion | |
| Nature Communication 2022, 13, 1449 | |
| [12] | Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai |
| Do Antifreeze Proteins Generally Possess the Potential to Promote Ice Growth? | |
| Physical Chemistry Chemical Physics, 2022, doi: 10.1039/D1CP05431G | |
| [13] | Mian Wang, Yan Sun, Chaoshu Duan, Wensheng Cai, Xueguang Shao |
| Investigating the water structures in reverse micelles by temperature-dependent near infrared spectroscopy combined with independent component analysis | |
| Journal of Near Infrared Spectroscopy, 2022, 30, 154-159. | |
| [14] | Mian Wang, Wensheng Cai, Xueguang Shao |
| Resolving near-infrared spectra by generalized window factor analysis for understanding interactions in aqueous solution | |
| Analytical Letters, 2022, DOI: 10.1080/00032719.2022.2162914 | |
| [15] | Mian Wang, Hongle An, Wensheng Cai, Xueguang Shao |
| Wavelet transform makes water an outstanding near-infrared spectroscopic probe | |
| Chemosensors, 2022, DOI: 10.3390/chemosensors11010037 | |
| [16] | Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao |
| Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration | |
| Journal of Chemical Information and Modeling, 2022, 62, 3695-3703. | |
| [17] | Li Han, Yan Sun, Shiying Wang, Tao Su, Wensheng Cai, Xueguang Shao |
| Understanding the water structures by near‐infrared and Raman spectroscopy | |
| Journal of Raman Spectroscopy, 2022, 53(10): 1686-1693. | |
| [18] | Li Han, Yan Sun, Yan Wang, Haohao Fu, Chaoshu Duan, Mian Wang, Wensheng Cai, Xueguang Shao |
| Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 289: 122233. | |
| [19] | Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, and Gongyu Li |
| Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications | |
| Analytical Chemistry 2023, 95, 2221–2228. | |
| [20] | 刘煦阳, 段潮舒, 蔡文生, 邵学广 |
| 可解释深度学习在光谱和医学影像分析中的应用 | |
| 化学进展, 2022, 34(12): 2561-2572 | |
| [21] | Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, and Wensheng Cai |
| Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects | |
| Journal of Chemical Information and Modeling, 2022, 62, 3863–3873 | |
| [22] | Huaxin Zhou, Haohao Fu, Han Liu, Xueguang Shao and Wensheng Cai |
| Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations | |
| Frontiers in Molecular Biosciences, 2022, 9, 922839. | |
| [23] | Ke Wang, Xueguang Shao, and Wensheng Cai |
| Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations | |
| Journal of Chemical Information and Modeling, 2022, 62, 24, 6482–6493 |