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NesT-NABind: a Nested Transformer for Nucleic Acid-Binding Site Prediction on Protein Surface 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 卷号: 65, 期号: 3, 页码: 1166-1177
作者:  Ma, Xinyue;  Li, Fenglei;  Chen, Qianyu;  Gao, Shenghua;  Bai, Fang
Adobe PDF(6662Kb)  |  收藏  |  浏览/下载：124/8  |  提交时间：2025/02/12
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 24
作者:  Muya Xiong;  Tianqing Nie;  Zhewen Li;  Meiyi Hu;  Haixia Su
Adobe PDF(7488Kb)  |  收藏  |  浏览/下载：258/5  |  提交时间：2024/12/02
Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 卷号: 63, 期号: 5, 页码: 1413-1428
作者:  Agajanian, Steve;  Alshahrani, Mohammed;  Bai, Fang;  Tao, Peng;  Verkhivker, Gennady M.
Adobe PDF(7617Kb)  |  收藏  |  浏览/下载：471/1  |  提交时间：2023/03/28
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 卷号: 64, 期号: 8, 页码: 3047-3058
作者:  Gu, Zhihao;  Yan, Yong;  Liu, Hanwen;  Wu, Di;  Yao, Hequan
Adobe PDF(2884Kb)  |  收藏  |  浏览/下载：128/0  |  提交时间：2024/04/12
PPI-Miner: A Structure and Sequence Motif Co-Driven Protein-Protein Interaction Mining and Modeling Computational Method 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022
作者:  Wang, Lin;  Li, Feng-lei;  Ma, Xin-yue;  Cang, Yong;  Bai, Fang
Adobe PDF(6556Kb)  |  收藏  |  浏览/下载：545/5  |  提交时间：2022/12/19
Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy by Ab Initio Calculation 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 卷号: 61, 期号: 3, 页码: 1180-1192
作者:  Tong, Jiahui;  Zhao, Suwen
Adobe PDF(2468Kb)  |  收藏  |  浏览/下载：421/0  |  提交时间：2021/05/14
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 8, 页码: 3935-3943
作者:  Klein, Florencia;  Caceres, Daniela;  Carrasco, Monica A.;  Carlos Tapia, Juan;  Caballero, Julio
Adobe PDF(3963Kb)  |  收藏  |  浏览/下载：169/0  |  提交时间：2020/09/18
Post-Translational Modifications at the Coarse-Grained Level with the SIRAH Force Field 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 2, 页码: 964-973
作者:  Garay, Pablo G.;  Barrera, Exequiel E.;  Pantano, Sergio
Adobe PDF(6351Kb)  |  收藏  |  浏览/下载：262/0  |  提交时间：2020/04/23
Machine Learning Prediction on Properties of Nanoporous Materials Utilizing Pore Geometry Barcodes 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 11, 页码: 4636-4644
作者:  Zhang, Xiangyu;  Cui, Jing;  Zhang, Kexin;  Wu, Jiasheng;  Lee, Yongjin
Adobe PDF(2560Kb)  |  收藏  |  浏览/下载：1101/415  |  提交时间：2019/11/16
Molecular Mechanism of Acetate Transport through the Acetate Channel SatP 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 卷号: 59, 期号: 5, 页码: 2374-2382
作者:  Wu, Meng;  Sun, Liping;  Zhou, Qingtong;  Peng, Yao;  Liu, Zhijie
Adobe PDF(3719Kb)  |  收藏  |  浏览/下载：1154/10  |  提交时间：2019/07/01
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