Similar Publications

A Coarse-Grained Simulation Approach for Protein Molecular Conformation Dynamics.

J Phys Chem A

January 2025

Computer Modelling Group, 3710 33 St NW, Calgary, Alberta T2L 2M1, Canada.

Coarse-grained molecular dynamics simulation is widely accepted for assessment of a large complex biological system, but it may also lead to a misleading conclusion. The challenge is to simulate protein structural dynamics (such as folding-unfolding behavior) due to the lack of a necessary backbone flexibility. This study developed a standard coarse-grained model directly from the protein atomic structure and amino acid coarse-grained FF (such as MARTINI FF v2.

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Mechanisms driving different QPD cells response signals revealed by a single cell irradiated with a laser.

Sci Rep

January 2025

Jilin Key Laboratory of Solid-State Laser Technology and Application, School of Science, Changchun, 130022, Jilin, China.

The response mechanism of a Four-Quadrant Photodetector (QPD) in an experimental setting was studied by irradiating a single QPD cell with a millisecond-pulsed laser. The response signal of the irradiated QPD cell varied with energy flux, pulse width, and applied bias, and comprised four main stages: an initial stage, decreasing barrier stage, holding stage, and recovery stage. Not only was the response signal of the irradiated cell affected by laser irradiation, but also the responses of the other three cells.

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Sc-doped GeTe thin films prepared by radio-frequency magnetron sputtering.

Sci Rep

January 2025

Department of Graphic Arts and Photophysics, Faculty of Chemical Technology, University of Pardubice, Studentská 573, Pardubice, 532 10, Czech Republic.

Radio frequency magnetron co-sputtering method employing GeTe and Sc targets was exploited for the deposition of Sc doped GeTe thin films. Different characterization techniques (scanning electron microscopy with energy-dispersive X-ray analysis, X-ray diffraction, atomic force microscopy, sheet resistance temperature-dependent measurements, variable angle spectroscopic ellipsometry, and laser ablation time-of-flight mass spectrometry) were used to evaluate the properties of as-deposited (amorphous) and annealed (crystalline) Ge-Te-Sc thin films. Prepared amorphous thin films have GeTe, GeTeSc, GeTeSc, GeTeSc and GeTeSc chemical composition.

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It has been shown that depositing ketoprofen as thin films on glass substrates has a stabilizing effect on the amorphous state of ketoprofen. Polyethylene glycol ( = 6000 g/mol) was mixed with ketoprofen in a wide range of concentrations. Amorphous thin films were prepared by spin coating and subjected to storage conditions with different levels of relative humidity.

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D3-ImgNet: A Framework for Molecular Properties Prediction Based on Data-Driven Electron Density Images.

J Phys Chem A

January 2025

Liaoning Key Laboratory of Manufacturing System and Logistics Optimization, Shenyang 110819, China.

Artificial intelligence technology has introduced a new research paradigm into the fields of quantum chemistry and materials science, leading to numerous studies that utilize machine learning methods to predict molecular properties. We contend that an exemplary deep learning model should not only achieve high-precision predictions of molecular properties but also incorporate guidance from physical mechanisms. Here, we propose a framework for predicting molecular properties based on data-driven electron density images, referred to as D3-ImgNet.

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