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Wavelet-Enhanced Data-Driven Collective Variables for Efficient Sampling of Protein Folding Landscape
Author: Zhang, Zhiteng; Shao, Xueguang; Cai, Wensheng
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4696-4705. DOI: 10.1021/acs.jcim.6c00310
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DUW-MGCA: A Dynamic Uncertainty-Weighted Multi-Granularity Coattention Framework for Protein-Ligand Interaction Prediction from Hybrid QM/MD Dat
Author: Tan, Bo; Niu, Yupeng; He, Zhuolun
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4913-4931. DOI: 10.1021/acs.jcim.5c03023
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Controllable Protein Design by Prefix-Tuning Protein Language Model
Author: Luo, Jiawei; Li, Jiahao; Liu, Xianliang; Zhang, Yang; Chen, Qingcai; Chen, Junjie
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4932-4946. DOI: 10.1021/acs.jcim.5c03186
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EC-Design: A Robust Framework for Enzyme Function Prediction Using Dimensionality-Reduced Sequence Feature
Author: Xia, Huanghui; Xia, Huangzhi; Qi, Feng; Huang, Jianzhong
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4510-4524. DOI: 10.1021/acs.jcim.6c00300
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TriPDCL: A Tri-Pathway Prototype-Driven Contrastive Learning Framework for Cross-Modality Single-Cell Integratio
Author: Xiong, Xiaoyun; Zhang, Chengdong; Yang, Fengnan; Wang, Shaoqing; Zhang, Yuanyuan
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4962-4974. DOI: 10.1021/acs.jcim.6c00436
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Lipopolysaccharide-Phospholipid Separation in the Outer Membrane Vesicle Model Promotes Preferential Binding of Antimicrobial Peptides at Lipid Interface
Author: Mu, Kaijie; Ma, Wendong; Ma, Zhenyu; Ye, Jianzhong; Li, Jian; Jiang, Xukai
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4808-4821. DOI: 10.1021/acs.jcim.5c03173
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The Disordered JM Motif in RTKs Promotes Classical DFG out Conformation Formation via the Dynamic Effec
Author: Chen, Xiaohui; Wang, Hao; Li, Wenjian; Zhang, Manjie; Sun, Bin
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4758-4768. DOI: 10.1021/acs.jcim.5c02610
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DWPL-GCNMF: Structure-Aware Dynamic Weighted Pseudo-Label Learning for Adverse Drug Reaction Predictio
Author: Chen, Hailin; Luo, Kangkang
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2026; Vol. 66, Issue 8, pp. 4499-4509. DOI: 10.1021/acs.jcim.6c00294