The use of corrosion inhibitors is an important method to retard the process of metallic attack by corrosion. The construction of mathematical models from theoretical-computational and experimental data obtained for different molecules is one of the most attractive alternatives in the analysis of corrosion prevention, whose objective is to define those molecular characteristics that are common in high-performance corrosion inhibitors. This review includes data of corrosion inhibitors evaluated in different media, the most commonly studied molecular descriptors, and some examples of mathematical models generated by different researchers.
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http://dx.doi.org/10.3390/ma13245656 | DOI Listing |
CNS Neurosci Ther
January 2025
Department of Psychiatry, The First Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, China.
Objective: Alzheimer's disease (AD) and dementia with Lewy bodies (DLB) are common neurodegenerative diseases with distinct but overlapping pathogenic mechanisms. The clinical similarities between these diseases often result in high misdiagnosis rates, leading to serious consequences. Peripheral blood mononuclear cells (PBMCs) are easy to collect and can accurately reflect the immune characteristics of both DLB and AD.
View Article and Find Full Text PDFSci Rep
January 2025
Institute for Solid State Physics, University of Tokyo, Kashiwa, Chiba, 277-8581, Japan.
Many types of spatiotemporal patterns have been observed under nonequilibrium conditions. Cycling through four or more states can provide specific dynamics, such as the spatial coexistence of multiple phases. However, transient dynamics have only been studied by previous theoretical models, since absorbing transition into a uniform phase covered by a single state occurs in the long-time limit.
View Article and Find Full Text PDFJ Imaging Inform Med
January 2025
College of Computer, Chongqing University, No. 55 Daxuecheng South Rd, Shapingba, 401331, Chongqing, China.
Convolutional neural networks (CNNs) have become indispensable to medical image diagnosis research, enabling the automated differentiation of diseased images from extensive medical image datasets. Due to their efficacy, these methods raise significant privacy concerns regarding patient images and diagnostic models. To address these issues, some researchers have explored privacy-preserving medical image diagnosis schemes using fully homomorphic encryption (FHE).
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, 53706, USA.
Identifying transitional states is crucial for understanding protein conformational changes that underlie numerous biological processes. Markov state models (MSMs), built from Molecular Dynamics (MD) simulations, capture these dynamics through transitions among metastable conformational states, and have demonstrated success in studying protein conformational changes. However, MSMs face challenges in identifying transition states, as they partition MD conformations into discrete metastable states (or free energy minima), lacking description of transition states located at the free energy barriers.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, University of Rome, Sapienza, P.le A. Moro 5, 00185 Rome, Italy.
The charge transfer (CT) reactions in nucleic acids are crucial for genome damage and repair and nanoelectronics using DNA as a molecular conductor. Previous experimental and theoretical works underlined the significance of nucleic acid structural dynamics on CT kinetics, requiring models that incorporate the dynamics of the nucleic acid, solvents, and counterions. Here, we investigated hole transfer kinetics in poly adenine single and double strands at various temperatures and the rate enhancement due to adenine-to-7-deazaadenine mutation by means of a QM/MM approach.
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