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Molecular structure

Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, [ ... ], Xin Tang

Molecular signature evolution of coal-derived dissolved organic matter under geothermal conditions: FT-ICR MS and machine learning

Peng Ge, Tan Liu, [ ... ], Yanqing Wu

Multi-task gradient boosting with multi-modal molecular representations for simultaneous prediction of drug clearance and volume of distribution

Gyu-Seong Lee, Hyeong-Gyu Choi, Dae-Keun Park, Hyo Young Kim

MoGraphDRP: Multi-omics and graph fusion with bilinear attention for predicting drug sensitivity

Zahra Ahmadi, Jamshid Pirgazi, Ali Ghanbari Sorkhi

CMCL-DDI: Pharmacophore-aware cross-view contrastive learning for drug-drug interaction prediction

Yehong Han, Lin Du

Graph former-CL: A novel graph transformer with contrastive learning framework for enhanced drug-drug interaction prediction

Masoud Amiri, Oliya Zare

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, [ ... ], Jun Jia

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

Tracing low-level structures in cryo-electron tomography

Pelayo Alvarez Brecht, Francisco Aguilar-Martínez, [ ... ], Antonio Martinez-Sanchez

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

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

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

Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

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

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