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Molecular structure

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

Xiaoyan Liu, Ping Li, Jingsheng Pan

The active time model of concurrent choice

J. Mark Cleaveland

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

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways

Qijiang Shu, Linjing Yang, [ ... ], Pengru Huang

Encapsulation of anticancer drugs into carbon nanotubes: Heuristic algorithm approach and mathematical model

Kanes Sumetpipat, Duangkamon Baowan

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

Paula Cifuentes, Ismael Zamora, [ ... ], Bridget A. Becker

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

Information-theoretic multi-scale geometric pre-training for enhanced molecular property prediction

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

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

Zhen Ren, Yu Liu, Sen Zhang

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, [ ... ], Qi Cheng

Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm

Siyi Ding, Yefan Yang, [ ... ], Christopher W.K. Chow

Plant-recycling of waste tyre rubber into asphalt binder for sustainability: Insight into physicochemical behavior during terminal production

Hongwei Zhang, Xiaoxing Zhang, Haifeng Wang, Xiong Xu

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

Mingkun Pang, Tianyu Zhang, [ ... ], Hongyu Pan

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