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Molecular structure

KG-MACNF: A nonlinear cross-modal fusion model for predicting drug-target interactions via multi-relational embedding and fine-grained structure

Yihan Feng, Xixin Yang, Yuanlin Guan, Jinyao Zhang, Hang Yang, Zhongyu Wang, Qi Cheng

published 09 Sep 2025

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The crystal structure of Thermus thermophilus UMP kinase complexed with a phosphoryl group acceptor and donor

Kenji Fukui, Anzu Nishiwaki, Noriko Nakagawa, Seiki Kuramitsu, Ryoji Masui

published 02 Sep 2025

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A water solubility prediction algorithm based on the StackBoost model

Bin Pan, Xiaoyu Hou, Mingxin Zhang, Jingxian Yu, Conghui Zhang, Yunhui Zhang, Xiaolong Su, Shuangcai Li

published 29 Aug 2025

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An automated software-assisted approach for exploring metabolic susceptibility and degradation products in macromolecules using high-resolution mass spectrometry

Paula Cifuentes, Ismael Zamora, Tatiana Radchenko, Fabien Fontaine, Albert Garriga, Luca Morettoni, Jesper Kammersgaard Christensen, Hans Helleberg, Bridget A. Becker

published 13 Aug 2025

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Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

published 12 Aug 2025

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ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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PairReg: A method for enhancing the learning of molecular structure representation in equivariant graph neural networks

Zhen Ren, Yu Liu, Sen Zhang

published 31 Jul 2025

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Constitutive relationship between pore-permeability and molecular structure of bituminous coal based on the Kozeny-Carman equation

Mingkun Pang, Tianyu Zhang, Lin Li, Tianjun Zhang, Hongyu Pan

published 15 Jul 2025

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Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, Shuailing Yang, Zhengtao Zhao, Ye-Wang Zhang

published 10 Jul 2025

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Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches

Maria Fazal, Salma Kanwal, Muhammad Taskeen Raza, Asima Razzaque

published 09 Jul 2025

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Investigating SnO_x/Graphene Oxide heterostructure for methane sensing and its application as a tunable light absorber for optoelectronic devices

Manoj Kumar, Purnendu Shekhar Pandey, M. Sudhakara Reddy, Anita Gehlot, Santosh Kumar Choudhary, Gyanendra Kumar Singh, Balkeshwar Singh

published 03 Jul 2025

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Study on the aging performance of SBS modified asphalt in humid and hot environment

Xiaoyan Liu, Ping Li, Jingsheng Pan

published 16 Jun 2025

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Prediction of drug-target interactions based on substructure subsequences and cross-public attention mechanism

Haikuo Shi, Jing Hu, Xiaolong Zhang, Shuting Jin, Xin Xu

published 30 May 2025

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