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Molecular structure

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

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement

Jiarong Wang, Zhengqi Zhang, Zhongnan Tian

Cassini-oval description of atomic binding: New insights into the quantitative relationship between hardness coefficient and bond energy energy

Weicheng Zeng

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

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

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

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

Kanes Sumetpipat, Duangkamon Baowan

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

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

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

Optimizing glycine concentration to enhance gibbsite-catalyzed abiotic humification of catechol and glucose

Kai Li, Qi Han, [ ... ], Shuai Wang

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

Zhen Ren, Yu Liu, Sen Zhang

A water solubility prediction algorithm based on the StackBoost model

Bin Pan, Xiaoyu Hou, [ ... ], Shuangcai Li

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