This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges [...].
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359742 | PMC |
| http://dx.doi.org/10.3390/molecules24020321 | DOI Listing |
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Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling.
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State Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, China. Electronic address:
Honeybees, essential pollinators for maintaining biodiversity, are experiencing a sharp population decline, which has become a pressing environmental concern. Among the factors implicated in this decline, neonicotinoid pesticides, particularly those belonging to the fourth generation, have been the focus of extensive scrutiny due to their potential risks to honeybees. This study investigates the molecular basis of these risks by examining the binding interactions between Apis mellifera L.
View Article and Find Full Text PDFEffects of pesticide dichlorvos on liver injury in rats and related toxicity mechanisms.
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West China Center of Excellence for Pancreatitis, Institute of Integrated Traditional Chinese and Western Medicine, West China Hospital, Sichuan University, Chengdu 610041, China; Regenerative Medicine Research Center, Sichuan University West China Hospital, Chengdu, Sichuan 610041, China. Electronic address:
Dichlorvos (DDVP) is an organophosphorus pesticide commonly utilized in agricultural production. Recent epidemiological studies suggest that exposure to DDVP correlates with an increased incidence of liver disease. However, data regarding the hepatotoxicity of DDVP remain limited.
View Article and Find Full Text PDFDeep Equilibrium Unfolding Learning for Noise Estimation and Removal in Optical Molecular Imaging.
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CAS Key Laboratory of Molecular Imaging, Institute of Automation, Chinese Academy of Sciences, Beijing 100190, China; School of Artificial Intelligence, University of Chinese Academy of Sciences, Beijing 100049, China; National Key Laboratory of Kidney Diseases, Beijing 100853, China. Electronic address:
In clinical optical molecular imaging, the need for real-time high frame rates and low excitation doses to ensure patient safety inherently increases susceptibility to detection noise. Faced with the challenge of image degradation caused by severe noise, image denoising is essential for mitigating the trade-off between acquisition cost and image quality. However, prevailing deep learning methods exhibit uncontrollable and suboptimal performance with limited interpretability, primarily due to neglecting underlying physical model and frequency information.
View Article and Find Full Text PDFEmulsion Polymerization of Styrene to Polystyrene Nanoparticles with Self-Emulsifying Nanodroplets as Nucleus.
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Research Center for Water Resources and Interface Science, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
The mechanism of the emulsion polymerization of styrene to polystyrene nanoparticles (PSNPs) remains a subject of debate. Herein, a series of reaction parameters with different surfactant concentrations, monomer contents, temperatures, and equilibration times were investigated to understand the formation mechanism of PSNPs, which demonstrate a correlation between the properties of PSNPs and the mesostructure of the premix. Cooling the model systems with self-emulsifying nanodroplets (SENDs) in the early reaction stages resulted in the hollow polystyrene spheres (H-PSSs), ruptured PSNPs, and dandelion-like PSNPs, further indicating that the oil nanodroplets are the key sites for the formation of PSNPs.
View Article and Find Full Text PDFBeyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
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Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
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