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Chemical physics

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

Geometric modelling of 3D pore space using curve skeleton: Application to computational microbiology of soil organic matter mineralization

Zakaria Belghali, Olivier Monga, [ ... ], Philippe C. Baveye

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

Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

Re-weighted estimation of the transition probability density for second-order diffusion processes

Yue Li, Yunyan Wang, Mingtian Tang

MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang, Shuangxi Wang, Ying Fang, Qiankun Zhang

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

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

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

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

Kenji Fukui, Anzu Nishiwaki, [ ... ], Ryoji Masui

Energy-delay analysis in advection-diffusion-based wireless body area networks

Ghazaleh Kianfar, Pouya Hosseini, [ ... ], Arash Mohammadi

A water solubility prediction algorithm based on the StackBoost model

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

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