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Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling
Author: Fu, Haohao; Chipot, Christophe; Shao, Xueguang; Cai, Wensheng
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 8, pp. 2512-2519. DOI: 10.1021/acs.jcim.3c00487
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Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model
Author: Ji, Xiaoyue; Cui, Xiaochen; Li, Zhengxin; Choi, Taeyoung; Wang, Ying; Xiao, Wen; Zhao, Yunshuo; Zha, Jinyin; Zhang, Jian; Chen, Hai-Feng; Yu, Zhengtian
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 8, pp. 2456-2468. DOI: 10.1021/acs.jcim.2c01369
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Structural Perturbation of Monomers Determines the Amyloid Aggregation Propensity of Calcitonin Variants
Author: Liu, Yuying; Wang, Ying; Zhang, Yu; Zou, Yu; Wei, Guanghong; Ding, Feng; Sun, Yunxiang
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 1, pp. 308-320. DOI: 10.1021/acs.jcim.2c01202
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Structural Analysis and Prediction of Hematotoxicity Using Deep Learning Approaches
Author: Long, Teng-Zhi; Shi, Shao-Hua; Liu, Shao; Lu, Ai-Ping; Liu, Zhao-Qian; Li, Min; Hou, Ting-Jun; Cao, Dong-Sheng
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 1, pp. 111-125. DOI: 10.1021/acs.jcim.2c01088
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HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention
Author: Zhu, Weimin; Zhang, Yi; Zhao, Duancheng; Xu, Jianrong; Wang, Ling
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 1, pp. 43-55. DOI: 10.1021/acs.jcim.2c01099
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Identification of Enolase 1 as a Potential Target for Magnaporthe oryzae: Integrated Proteomic and Molecular Dynamics Simulation
Author: Gao, Jie; Zhang, Yaoliang; Yu, Lin; Li, Yuejuan; Liao, Shumin; Wang, Jian; Guan, Lijie
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 2, pp. 619-632. DOI: 10.1021/acs.jcim.2c01265
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Exploration of the Interaction of Cadmium and Aptamer by Molecular Simulation and Development of Sensitive Capillary Zone Electrophoresis-Based Aptasensor
Author: Muhammad, Irfan; Murtaza, Ghulam; Zhao, Yi; Rizvi, Aysha Sarfraz; Fu, Shangnan; Su, Xin; Qu, Feng
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. 63, Issue 9, pp. 2783-2793. DOI: 10.1021/acs.jcim.3c00162
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Phosphorylation Regulation Mechanism of beta 2 Integrin for the Binding of Filamin Revealed by Markov State Model
Author: Hong, Xiaokun; Song, Kaiyuan; Rahman, Mueed Ur; Wei, Ting; Zhang, Yan; Da, Lin-Tai; Chen, Hai-Feng
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2023; Vol. , Issue , pp. -. DOI: 10.1021/acs.jcim.2c01177
