430 research outputs found

    Applications of Molecular Dynamics simulations for biomolecular systems and improvements to density-based clustering in the analysis

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    Molecular Dynamics simulations provide a powerful tool to study biomolecular systems with atomistic detail. The key to better understand the function and behaviour of these molecules can often be found in their structural variability. Simulations can help to expose this information that is otherwise experimentally hard or impossible to attain. This work covers two application examples for which a sampling and a characterisation of the conformational ensemble could reveal the structural basis to answer a topical research question. For the fungal toxin phalloidin—a small bicyclic peptide—observed product ratios in different cyclisation reactions could be rationalised by assessing the conformational pre-organisation of precursor fragments. For the C-type lectin receptor langerin, conformational changes induced by different side-chain protonations could deliver an explanation of the pH-dependency in the protein’s calcium-binding. The investigations were accompanied by the continued development of a density-based clustering protocol into a respective software package, which is generally well applicable for the use case of extracting conformational states from Molecular Dynamics data

    Applications

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    Volume 3 describes how resource-aware machine learning methods and techniques are used to successfully solve real-world problems. The book provides numerous specific application examples: in health and medicine for risk modelling, diagnosis, and treatment selection for diseases in electronics, steel production and milling for quality control during manufacturing processes in traffic, logistics for smart cities and for mobile communications

    Operational research:methods and applications

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    Throughout its history, Operational Research has evolved to include a variety of methods, models and algorithms that have been applied to a diverse and wide range of contexts. This encyclopedic article consists of two main sections: methods and applications. The first aims to summarise the up-to-date knowledge and provide an overview of the state-of-the-art methods and key developments in the various subdomains of the field. The second offers a wide-ranging list of areas where Operational Research has been applied. The article is meant to be read in a nonlinear fashion. It should be used as a point of reference or first-port-of-call for a diverse pool of readers: academics, researchers, students, and practitioners. The entries within the methods and applications sections are presented in alphabetical order

    Polynomial optimization: matrix factorization ranks, portfolio selection, and queueing theory

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    Inspired by Leonhard Euler’s belief that every event in the world can be understood in terms of maximizing or minimizing a specific quantity, this thesis delves into the realm of mathematical optimization. The thesis is divided into four parts, with optimization acting as the unifying thread. Part 1 introduces a particular class of optimization problems called generalized moment problems (GMPs) and explores the moment method, a powerful tool used to solve GMPs. We introduce the new concept of ideal sparsity, a technique that aids in solving GMPs by improving the bounds of their associated hierarchy of semidefinite programs. Part 2 focuses on matrix factorization ranks, in particular, the nonnegative rank, the completely positive rank, and the separable rank. These ranks are extensively studied using the moment method, and ideal sparsity is applied (whenever possible) to enhance the bounds on these ranks and speed-up their computation. Part 3 centers around portfolio optimization and the mean-variance-skewness kurtosis (MVSK) problem. Multi-objective optimization techniques are employed to uncover Pareto optimal solutions to the MVSK problem. We show that most linear scalarizations of the MVSK problem result in specific convex polynomial optimization problems which can be solved efficiently. Part 4 explores hypergraph-based polynomials emerging from queueing theory in the setting of parallel-server systems with job redundancy policies. By exploiting the symmetry inherent in the polynomials and some classical results on matrix algebras, the convexity of these polynomials is demonstrated, thereby allowing us to prove that the polynomials attain their optima at the barycenter of the simplex.<br/

    Operational Research: Methods and Applications

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    Throughout its history, Operational Research has evolved to include a variety of methods, models and algorithms that have been applied to a diverse and wide range of contexts. This encyclopedic article consists of two main sections: methods and applications. The first aims to summarise the up-to-date knowledge and provide an overview of the state-of-the-art methods and key developments in the various subdomains of the field. The second offers a wide-ranging list of areas where Operational Research has been applied. The article is meant to be read in a nonlinear fashion. It should be used as a point of reference or first-port-of-call for a diverse pool of readers: academics, researchers, students, and practitioners. The entries within the methods and applications sections are presented in alphabetical order. The authors dedicate this paper to the 2023 Turkey/Syria earthquake victims. We sincerely hope that advances in OR will play a role towards minimising the pain and suffering caused by this and future catastrophes

    Differential Models, Numerical Simulations and Applications

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    This Special Issue includes 12 high-quality articles containing original research findings in the fields of differential and integro-differential models, numerical methods and efficient algorithms for parameter estimation in inverse problems, with applications to biology, biomedicine, land degradation, traffic flows problems, and manufacturing systems

    2001 July, University of Memphis bulletin

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    Vol. 88 of the University of Memphis bulletin containing the graduate catalog for 2001-2003.https://digitalcommons.memphis.edu/speccoll-ua-pub-bulletins/1189/thumbnail.jp

    1996 July, University of Memphis bulletin

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    Vol. 85, No. 4 of the University of Memphis bulletin containing the graduate catalog for 1996-97, 1996 July.https://digitalcommons.memphis.edu/speccoll-ua-pub-bulletins/1183/thumbnail.jp
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