AIMC Topic: Coordination Complexes
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High-Throughput Prediction of Metal-Embedded Complex Properties with a New GNN-Based Metal Attention Framework.
Journal of chemical information and modeling
Feb 14, 2025
Metal-embedded complexes (MECs), including transition metal complexes (TMCs) and metal-organic frameworks (MOFs), are important in catalysis, materials science, and molecular devices due to their unique metal atom centrality and complex coordination ...
Artificial Neural Network-Based Validation, DFT, Thermal and Biological Evaluation of 4-Aminoantipyrine-Derived Ru(III) Complexes.
Applied biochemistry and biotechnology
Jan 17, 2025
New methodologies have been evaluated for validating analytical characterization with artificial neural networks (ANNs). Compared to previous machine learning models, these provide more accurate and automated results with high testing accuracy. The S...
Adsorption simulation of 2,4-D pesticide on novel zinc-based 2-amino-4-(1H-1,2,4-triazole-4-yl)benzoic acid coordination complexes using machine learning approach.
Environmental science and pollution research international
May 17, 2024
The capacity of zinc-based 2-amino-4-(1H-1,2,4-triazole-4-yl)benzoic acid coordination complex (Zn(NH-TBA)) and modified Zn(NH-TBA)COMe complex for removal of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous solutions was investigated through adso...
Machine Learning-Based Prediction of Reduction Potentials for Pt Complexes.
Journal of chemical information and modeling
Apr 29, 2024
Some of the well-known drawbacks of clinically approved Pt complexes can be overcome using six-coordinate Pt complexes as inert prodrugs, which release the corresponding four-coordinate active Pt species upon reduction by cellular reducing agents. Th...
Modeling Zinc Complexes Using Neural Networks.
Journal of chemical information and modeling
Apr 8, 2024
Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build...
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning.
Chemical reviews
Jul 14, 2021
Transition-metal complexes are attractive targets for the design of catalysts and functional materials. The behavior of the metal-organic bond, while very tunable for achieving target properties, is challenging to predict and necessitates searching a...
Photoelectrochemical biosensor for protein kinase A detection based on carbon microspheres, peptide functionalized Au-ZIF-8 and TiO/g-CN.
Talanta
Dec 12, 2018
In this work, a novel and sensitive photoelectrochemical (PEC) strategy was designed for protein kinase A (PKA) detection, comprising carbon microsphere (CMS) modified ITO electrode, TiO as the phosphate group recognition material and graphite-carbon...
Automated Whole-Body Bone Lesion Detection for Multiple Myeloma on Ga-Pentixafor PET/CT Imaging Using Deep Learning Methods.
Contrast media & molecular imaging
Jan 8, 2018
The identification of bone lesions is crucial in the diagnostic assessment of multiple myeloma (MM). Ga-Pentixafor PET/CT can capture the abnormal molecular expression of CXCR-4 in addition to anatomical changes. However, whole-body detection of doze...
Method for the determination of Pb, Cd, Zn, Mn and Fe in rice samples using carbon nanotubes and cationic complexes of batophenanthroline.
Food chemistry
Dec 27, 2017
Among cereals, rice is the second most cultivated staple crop in the world. It may be contaminated by toxic heavy metals present in water or soil. Therefore, monitoring the presence of heavy metals in rice and its products is a matter of a great impo...
Innovative material containing the natural product curcumin, with enhanced antimicrobial properties for active packaging.
Materials science & engineering. C, Materials for biological applications
Nov 28, 2017
Curcumin (Curc) reacts with zinc di‑iodine (ZnI) in 2:1molar ratio in the presence of an excess of a base triethylamine ((CHCH)N) in methanol (CHOH) solution towards the amorphous solid material of formula [ZnI(Curc)] (1). The complex was characteriz...
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