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Chemical physics

Comprehensive quantum chemical analysis, vibrational spectroscopy, molecular docking, ADMET, and in vitro validation studies of hydroxychloroquine-MRGPRX2 complex in IDH-wildtype glioblastoma

Aliye Demet Demirag, Rahmi Atil Aksoy, [ ... ], Mustafa Yildirim

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

Computational modeling of intravitreal ranibizumab kinetics: Predicting macular drug concentration and half-life

Jabia Mostofa Chowdhury

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

Videomicroscopy reveals individual response of MCF7 cells to X-ray irradiation

Joséphine Courouble, Stéphane Plaszczynski, Olivier Seksek

Programming Mat-Poka-yoke system control effect of unsteady convection-diffusion behavior for plastic manufacturing mathematically

Ahmed M. Abed, Ali AlArjani, [ ... ], Rania B. M. Amer

Non-markovian electron tunneling in SARS-CoV-2 virus infection in structured environments

Muhammad Waqas Haseeb, Mohamad Toutounji

A framework for objectively comparing competing invasion percolation models based on highly-resolved image data

Ishani Banerjee, Anneli Guthke, [ ... ], Wolfgang Nowak

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

Zahra Ahmadi, Jamshid Pirgazi, Ali Ghanbari Sorkhi

MRI differentiation of usual type endocervical adenocarcinoma and cervical squamous cell carcinoma

Ebru Hasbay, Sukru Sahin, [ ... ], Ozden Kefeli

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

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