On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results [PDF]
Condensed Matter Physics, 2017 The properties of model solutions consisting of a solute — single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal ensemble.
T. Patsahan, J.M. Ilnytskyi, O. Pizio
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Enhancing Metabolomics Analysis: Performance Evaluation of OPLS‐DA and OPLS‐EP Models [PDF]
Journal of ChemometricsABSTRACT In the analysis of metabolomics data, selecting the appropriate statistical approach is crucial for maximizing model interpretation, predictivity and reliability. This study evaluates the effectiveness of Orthogonal Partial Least Squares (OPLS) models, specifically comparing OPLS‐DA (assuming sample independence) and OPLS‐EP (
Oleksandr Ilchenko, Antti Henrik
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GC-MS-based metabolomics for the detection of adulteration in oregano samples [PDF]
Journal of the Serbian Chemical Society, 2021 Oregano is one of the most used culinary herb and it is often adulterated with cheaper plants. In this study, GC–MS was used for identification and quantification of metabolites from 104 samples of oregano (Origanum vulgare and O.
Ivanović Stefan +6 more
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The Effect of Monte Carlo, Molecular Dynamic and Langevin Dynamic [PDF]
Journal of Cell and Molecular Research, 2010 Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms ...
Reihaneh Sabbaghzadeh +3 more
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Genetic Changes Driving Immunosuppressive Microenvironments in Oral Premalignancy
Frontiers in Immunology, 2022 Oral premalignant lesions (OPLs) are the precursors to oral cavity cancers, and have variable rates of progression to invasive disease. As an intermediate state, OPLs have acquired a subset of the genomic alterations while arising in an oral inflammatory
Roberto Rangel +3 more
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Aperiodicity, Star-freeness, and First-order Logic Definability of Operator Precedence Languages [PDF]
Logical Methods in Computer Science, 2023 A classic result in formal language theory is the equivalence among non-counting, or aperiodic, regular languages, and languages defined through star-free regular expressions, or first-order logic.
Dino Mandrioli +2 more
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Novel Kernel Orthogonal Partial Least Squares for Dominant Sensor Data Extraction
IEEE Access, 2020 Orthogonal Partial Least Squares (OPLS) methods are aimed at finding the dominant factors from predictor variables that can maximize cross-covariance between the factors themselves and response variables while a high correlation between them should also ...
Bo-Wei Chen
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Bulletin of Faculty of Pharmacy Cairo University, 2017 In the presented study, orthogonal projection to latent structures (OPLS) is introduced as a data preprocessing method that handles nonlinear data prior to modelling with two well established nonlinear multivariate models; namely support vector ...
Ibrahim A. Naguib
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تأثیر اثرات ترمودینامیکی بر تغییرات انرژی و مقایسهی برهمکنشهای ساختاری در پروتئینِ گیرندهی فاکتور رشد عصبی و آنزیم پروتئینی مؤثر در یادگیری [PDF]
مجله دانشگاه علوم پزشکی سبزوار, 2014 زمینه و هدف: دینامیک مولکولی، روشی برای شبیهسازی رفتار ترمودینامیکی مواد در سه فاز جامد، مایع و گاز با استفاده از نیرو، سرعت و مکان ذرات میباشد. دربین این عوامل، مهمترین عامل، نیرو است. در شبیهسازی دینامیک مولکولی کلاسیک، نیرو از پتانسیل کلاسیک بهدست
ریحانه صباغزاده
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Chemical Engineering Transactions, 2021 Nowadays electronic noses (e-noses) are often prescribed in the permits of new or existing plants for a continuous monitoring of ambient air quality at receptors or plant fenceline.
Carmen Bax +3 more
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