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Computational Mechanisms of Au and Pt Catalyzed Reactions (Topics in Current Chemistry #302)
by José Marco-Contelles Elena SorianoStructure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates, by Elena Soriano and José Marco-Contelles.- Cycloisomerization of 1,n-Enynes Via Carbophilic Activation, by Patrick Yves Toullec and Véronique Michelet.- DFT-Based Mechanistic Insights into Noble Metal-Catalyzed Rearrangement of Propargylic Derivatives: Chirality Transfer Processes, by Olalla Nieto Faza and Angel R. de Lera.- N-Heterocyclic Carbene Complexes of Au, Pd, and Pt as Effective Catalysts in Organic Synthesis, by Andrea Correa, Steven P. Nolan and Luigi Cavallo.- Activation of Allenes by Gold Complexes: A Theoretical Standpoint, by Max Malacria, Louis Fensterbank and Vincent Gandon.- Heterocyclization of Allenes Catalyzed by Late Transition Metals: Mechanisms and Regioselectivity, by Benito Alcaide, Pedro Almendros, Teresa Martínez del Campo, Elena Soriano and José Marco-Contelles.- Gold-Catalyzed Cycloadditions Involving Allenes: Mechanistic Insights from Theoretical Studies, by Sergi Montserrat, Gregori Ujaque, Fernando López, José L. Mascareñas and Agustí Lledós.-
Computational Medicine: Tools and Challenges
by Zlatko TrajanoskiComputational methodologies and modeling play a growing role for investigating mechanisms, and for the diagnosis and therapy of human diseases. This progress gave rise to computational medicine, an interdisciplinary field at the interface of computer science and medicine. The main focus of computational medicine lies in the development of data analysis methods and mathematical modeling as well as computational simulation techniques specifically addressing medical problems. In this book, we present a number of computational medicine topics at several scales: from molecules to cells, organs, and organisms. At the molecular level, tools for the analysis of genome variations as well as cloud computing resources for medical genetics are reviewed. Then, an analysis of gene expression data and the application to the characterization of microbial communities are highlighted. At the protein level, two types of analyses for mass spectrometry data are reviewed: labeled quantitative proteomics and lipidomics, followed by protein sequence analysis and a 3D structure and drug design chapter. Finally, three chapters on clinical applications focus on the integration of biomolecular and clinical data for cancer research, biomarker discovery, and network-based methods for computational diagnostics.
Computational Methods and Data Analysis for Metabolomics (Methods in Molecular Biology #2104)
by Shuzhao LiThis book provides a comprehensive guide to scientists, engineers, and students that employ metabolomics in their work, with an emphasis on the understanding and interpretation of the data. Chapters guide readers through common tools for data processing, using database resources, major techniques in data analysis, and integration with other data types and specific scientific domains. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, practical guidance of methods and techniques, useful web supplements, and connect the steps from experimental metabolomics to scientific discoveries. Authoritative and cutting-edge, Computational Methods and Data Analysis for Metabolomics to ensure successful results in the further study of this vital field.
Computational Methods for 3D Genome Analysis (Methods in Molecular Biology #2856)
by Ryuichiro NakatoThis volume covers the latest methods and analytical approaches used to study the computational analysis of three-dimensional (3D) genome structure. The chapters in this book are organized into six parts. Part One discusses different NGS assays and the regulatory mechanism of 3D genome folding by SMC complexes. Part Two presents analysis workflows for Hi-C and Micro-C in different species, including human, mouse, medaka, yeast, and prokaryotes. Part Three covers methods for chromatin loop detection, sub-compartment detection, and 3D feature visualization. Part Four explores single-cell Hi-C and the cell-to-cell variability of the dynamic 3D structure. Parts Five talks about the analysis of polymer modelling to simulate the dynamic behavior of the 3D genome structure, and Part Six looks at 3D structure analysis using other omics data, including prediction of 3D genome structure from the epigenome, double-strand break-associated structure, and imaging-based 3D analysis using seqFISH. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and tools, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and thorough, Computational Methods for 3D Genome Analysis: Methods and Protocols is a valuable resource for researchers interested in using computational methods to further their studies in the nature of 3D genome organization.
Computational Methods for Biological Models (Studies in Computational Intelligence #1109)
by Harendra Singh Hemen DuttaThis book discusses computational methods related to biological models using mathematical tools and techniques. The book chapters concentrate on numerical and analytical techniques that provide a global solution for biological models while keeping long-term benefits in mind. The solutions are useful in closely understanding biological models, and the results will be very useful for mathematicians, engineers, doctors, scientists and researchers working on real-life biological models. This book provides significant and current knowledge of biological models related to real-life applications. The book covers both methods and applications.
Computational Methods for Complex Liquid-Fluid Interfaces (Progress in Colloid and Interface Science)
by Mohammad Taeibi Rahni Mohsen Karbaschi Reinhard MillerComputational Methods for Complex Liquid-Fluid Interfaces highlights key computational challenges involved in the two-way coupling of complex liquid-fluid interfaces. The book covers a variety of cutting-edge experimental and computational techniques ranging from macro- to meso- and microscale approaches (including pivotal applications). As example
Computational Methods for Drug Repurposing (Methods in Molecular Biology #1903)
by Quentin VanhaelenThis detailed book explores techniques commonly used for research into drug repurposing, a well-known strategy to find alternative indications for drugs which have already undergone toxicology and pharma-kinetic studies but have failed later stages during the development, via computational methods. Thereby, it addresses the intense challenges of identifying the appropriate type of algorithm and relevant technical information for computational repurposing. Written for the highly successful Methods in Molecular Biology series, the authors of each chapter use their experience in the field to describe the implementation and successful use of a specific repurposing method thus providing lab-ready instruction. Authoritative and practical, Computational Methods for Drug Repurposing serves as an ideal guide to researchers interested in this vital area of drug development.
Computational Methods for Electromagnetic and Optical Systems (Optical Science and Engineering)
by John M. Jarem Partha P. BanerjeeThe current rapid and complex advancement applications of electromagnetic (EM) and optical systems calls for a much needed update on the computational methods currently in use. Completely revised and reflecting ten years of develoments, this second edition of the bestselling Computational Methods for Electromagnetic and Optical Systems provides the
Computational Methods for Electromagnetic Inverse Scattering (Wiley - IEEE)
by Xudong ChenA comprehensive and updated overview of the theory, algorithms and applications of for electromagnetic inverse scattering problems Offers the recent and most important advances in inverse scattering grounded in fundamental theory, algorithms and practical engineering applications Covers the latest, most relevant inverse scattering techniques like signal subspace methods, time reversal, linear sampling, qualitative methods, compressive sensing, and noniterative methods Emphasizes theory, mathematical derivation and physical insights of various inverse scattering problems Written by a leading expert in the field
Computational Methods for Electromagnetic Phenomena: Electrostatics in Solvation, Scattering, and Electron Transport
by Wei CaiA unique and comprehensive graduate text and reference on numerical methods for electromagnetic phenomena, from atomistic to continuum scales, in biology, optical-to-micro waves, photonics, nanoelectronics and plasmas. The state-of-the-art numerical methods described include: • Statistical fluctuation formulae for the dielectric constant • Particle-Mesh-Ewald, Fast-Multipole-Method and image-based reaction field method for long-range interactions • High-order singular/hypersingular (Nyström collocation/Galerkin) boundary and volume integral methods in layered media for Poisson-Boltzmann electrostatics, electromagnetic wave scattering and electron density waves in quantum dots • Absorbing and UPML boundary conditions • High-order hierarchical Nédélec edge elements • High-order discontinuous Galerkin (DG) and Yee finite difference time-domain methods • Finite element and plane wave frequency-domain methods for periodic structures • Generalized DG beam propagation method for optical waveguides • NEGF(Non-equilibrium Green's function) and Wigner kinetic methods for quantum transport • High-order WENO and Godunov and central schemes for hydrodynamic transport • Vlasov-Fokker-Planck and PIC and constrained MHD transport in plasmas
Computational Methods for Estimating the Kinetic Parameters of Biological Systems (Methods in Molecular Biology #2385)
by Quentin VanhaelenThis detailed book provides an overview of various classes of computational techniques, including machine learning techniques, commonly used for evaluating kinetic parameters of biological systems. Focusing on three distinct situations, the volume covers the prediction of the kinetics of enzymatic reactions, the prediction of the kinetics of protein-protein or protein-ligand interactions (binding rates, dissociation rates, binding affinities), and the prediction of relatively large set of kinetic rates of reactions usually found in quantitative models of large biological networks. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of expert implementation advice that leads to successful results. Authoritative and practical, Computational Methods for Estimating the Kinetic Parameters of Biological Systems will be of great interest for researchers working through the challenge of identifying the best type of algorithm and who would like to use or develop a computational method for the estimation of kinetic parameters.
Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology
by Jeffrey R. ReimersWhile its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Computational Methods for Microstructure-Property Relationships
by Dennis Dimiduk Somnath GhoshComputational Methods for Microstructure-Property Relationships introduces state-of-the-art advances in computational modeling approaches for materials structure-property relations. Written with an approach that recognizes the necessity of the engineering computational mechanics framework, this volume provides balanced treatment of heterogeneous materials structures within the microstructural and component scales. Encompassing both computational mechanics and computational materials science disciplines, this volume offers an analysis of the current techniques and selected topics important to industry researchers, such as deformation, creep and fatigue of primarily metallic materials. Researchers, engineers and professionals involved with predicting performance and failure of materials will find Computational Methods for Microstructure-Property Relationships a valuable reference.
Computational Methods for Nanoscale Applications: Particles, Plasmons and Waves (Nanostructure Science and Technology)
by Igor TsukermanPositioning itself at the common boundaries of several disciplines, this work provides new perspectives on modern nanoscale problems where fundamental science meets technology and computer modeling. In addition to well-known computational techniques such as finite-difference schemes and Ewald summation, the book presents a new finite-difference calculus of Flexible Local Approximation Methods (FLAME) that qualitatively improves the numerical accuracy in a variety of problems.
Computational Methods for Physicists: Compendium for Students (Graduate Texts in Physics)
by Simon Sirca Martin HorvatThis book helps advanced undergraduate, graduate and postdoctoral students in their daily work by offering them a compendium of numerical methods. The choice of methods pays significant attention to error estimates, stability and convergence issues as well as to the ways to optimize program execution speeds. Many examples are given throughout the chapters, and each chapter is followed by at least a handful of more comprehensive problems which may be dealt with, for example, on a weekly basis in a one- or two-semester course. In these end-of-chapter problems the physics background is pronounced, and the main text preceding them is intended as an introduction or as a later reference. Less stress is given to the explanation of individual algorithms. It is tried to induce in the reader an own independent thinking and a certain amount of scepticism and scrutiny instead of blindly following readily available commercial tools.
Computational Methods for Plasticity
by D. Peric E. A. de Souza Neto D. R. OwenThe subject of computational plasticity encapsulates the numerical methods used for the finite element simulation of the behaviour of a wide range of engineering materials considered to be plastic - i.e. those that undergo a permanent change of shape in response to an applied force. Computational Methods for Plasticity: Theory and Applications describes the theory of the associated numerical methods for the simulation of a wide range of plastic engineering materials; from the simplest infinitesimal plasticity theory to more complex damage mechanics and finite strain crystal plasticity models. It is split into three parts - basic concepts, small strains and large strains. Beginning with elementary theory and progressing to advanced, complex theory and computer implementation, it is suitable for use at both introductory and advanced levels. The book:Offers a self-contained text that allows the reader to learn computational plasticity theory and its implementation from one volume.Includes many numerical examples that illustrate the application of the methodologies described.Provides introductory material on related disciplines and procedures such as tensor analysis, continuum mechanics and finite elements for non-linear solid mechanics.Is accompanied by purpose-developed finite element software that illustrates many of the techniques discussed in the text, downloadable from the book's companion website.This comprehensive text will appeal to postgraduate and graduate students of civil, mechanical, aerospace and materials engineering as well as applied mathematics and courses with computational mechanics components. It will also be of interest to research engineers, scientists and software developers working in the field of computational solid mechanics.
Computational Methods for Precision Oncology (Advances in Experimental Medicine and Biology #1361)
by Alessandro LaganàPrecision medicine holds great promise for the treatment of cancer and represents a unique opportunity for accelerated development and application of novel and repurposed therapeutic approaches. Current studies and clinical trials demonstrate the benefits of genomic profiling for patients whose cancer is driven by specific, targetable alterations. However, precision oncologists continue to be challenged by the widespread heterogeneity of cancer genomes and drug responses in designing personalized treatments. Chapters provide a comprehensive overview of the computational approaches, methods, and tools that enable precision oncology, as well as related biological concepts. Covered topics include genome sequencing, the architecture of a precision oncology workflow, and introduces cutting-edge research topics in the field of precision oncology. This book is intended for computational biologists, bioinformaticians, biostatisticians and computational pathologists working in precision oncology and related fields, including cancer genomics, systems biology, and immuno-oncology.
Computational Methods for Processing and Analysis of Biological Pathways (SpringerBriefs in Computer Science)
by Anastasios Bezerianos Andrei Dragomir Panos BalomenosThis work offers a guided walkthrough of one of the most promising research areas in modern life sciences, enabling a deeper understanding of involved concepts and methodologies via an interdisciplinary view, focusing on both well-established approaches and cutting-edge research. Highlighting what pathway analysis can offer to both the experimentalist and the modeler, the text opens with an introduction to a general methodology that outlines common workflows shared by several methods. This is followed by a review of pathway and sub-pathway based approaches for systems pharmacology. The work then presents an overview of pathway analysis methods developed to model the temporal aspects of drug- or disease-induced perturbations and extract relevant dynamic themes. The text concludes by discussing several state-of-the-art methods in pathway analysis, which address the important problem of identifying differentially expressed pathways and sub-pathways.
Computational Methods for Rational Drug Design
by Mithun RudrapalComprehensive resource covering computational tools and techniques for the development of cost-effective drugs to combat diseases, with specific disease examples Computational Methods for Rational Drug Design covers the tools and techniques of drug design with applications to the discovery of small molecule-based therapeutics, detailing methodologies and practical applications and addressing the challenges of techniques like AI/ML and drug design for unknown receptor structures. Divided into 23 chapters, the contributors address various cutting-edge areas of therapeutic importance such as neurodegenerative disorders, cancer, multi-drug resistant bacterial infections, inflammatory diseases, and viral infections. Edited by a highly qualified academic with significant research contributions to the field, Computational Methods for Rational Drug Design explores topics including: Computer-assisted methods and tools for structure- and ligand-based drug design, virtual screening and lead discovery, and ADMET and physicochemical assessmentsIn silico and pharmacophore modeling, fragment-based design, de novo drug design and scaffold hopping, network-based methods and drug discoveryRational design of natural products, peptides, enzyme inhibitors, drugs for neurodegenerative disorders, anti-inflammatory therapeutics, antibacterials for multi-drug resistant infections, and antiviral and anticancer therapeuticsProtac and protide strategies in drug design, intrinsically disordered proteins (IDPs) in drug discovery and lung cancer treatment through ALK receptor-targeted drug metabolism and pharmacokinetics Helping readers seamlessly navigate the challenges of drug design, Computational Methods for Rational Drug Design is an essential reference for pharmaceutical and medicinal chemists, biochemists, pharmacologists, and phytochemists, along with molecular modeling and computational drug discovery professionals.
Computational Methods for Reproductive and Developmental Toxicology (QSAR in Environmental and Health Sciences)
by Donald R. MattisonBuilding from the perspective of reproductive and developmental biology, Computational Methods for Reproductive and Developmental Toxicology provides a timely and comprehensive overview of approaches in reproductive and developmental toxicology.The book, which is part of the QSAR in Environmental and Health Sciences series, is divided into three br
Computational Methods for Sensor Material Selection (Integrated Analytical Systems)
by Charles J. Taylor Margaret A. Ryan M. L. Homer Mario Blanco Joseph R. Stetter Abhijit V. ShevadeChemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis. This is the first in-depth analysis of the process of choosing materials and components for these "electronic noses", with special emphasis on computational methods. For a view of component selection with an experimental perspective, readers may refer to the complementary volume of Integrated Microanalytical Systems entitled "Combinatorial Methodologies for Sensor Materials."
Computational Methods for Solids and Fluids: Multiscale Analysis, Probability Aspects and Model Reduction (Computational Methods in Applied Sciences #41)
by Adnan IbrahimbegovicThis volume contains the best papers presented at the 2nd ECCOMAS International Conference on Multiscale Computations for Solids and Fluids, held June 10-12, 2015. Topics dealt with include multiscale strategy for efficient development of scientific software for large-scale computations, coupled probability-nonlinear-mechanics problems and solution methods, and modern mathematical and computational setting for multi-phase flows and fluid-structure interaction. The papers consist of contributions by six experts who taught short courses prior to the conference, along with several selected articles from other participants dealing with complementary issues, covering both solid mechanics and applied mathematics.
Computational Methods for Three-Dimensional Microscopy Reconstruction (Applied and Numerical Harmonic Analysis)
by Joachim Frank Gabor T. HermanApproaches to the recovery of three-dimensional information on a biological object, which are often formulated or implemented initially in an intuitive way, are concisely described here based on physical models of the object and the image-formation process. Both three-dimensional electron microscopy and X-ray tomography can be captured in the same mathematical framework, leading to closely-related computational approaches, but the methodologies differ in detail and hence pose different challenges. The editors of this volume, Gabor T. Herman and Joachim Frank, are experts in the respective methodologies and present research at the forefront of biological imaging and structural biology. Computational Methods for Three-Dimensional Microscopy Reconstruction will serve as a useful resource for scholars interested in the development of computational methods for structural biology and cell biology, particularly in the area of 3D imaging and modeling.
Computational Methods in Biomedical Research
by Ian MuehlenhausContinuing advances in biomedical research and statistical methods call for a constant stream of updated, cohesive accounts of new developments so that the methodologies can be properly implemented in the biomedical field. Responding to this need, Computational Methods in Biomedical Research explores important current and emerging computatio
Computational Methods in Earthquake Engineering: Volume 2 (Computational Methods in Applied Sciences #30)
by Manolis Papadrakakis Michalis Fragiadakis Vagelis PlevrisThis book provides an insight on advanced methods and concepts for the design and analysis of structures against earthquake loading. This second volume is a collection of 28 chapters written by leading experts in the field of structural analysis and earthquake engineering. Emphasis is given on current state-of-the-art methods and concepts in computing methods and their application in engineering practice. The book content is suitable for both practicing engineers and academics, covering a wide variety of topics in an effort to assist the timely dissemination of research findings for the mitigation of seismic risk. Due to the devastating socioeconomic consequences of seismic events, the topic is of great scientific interest and is expected to be of valuable help to scientists and engineers. The chapters of this volume are extended versions of selected papers presented at the COMPDYN 2011 conference, held in the island of Corfu, Greece, under the auspices of the European Community on Computational Methods in Applied Sciences (ECCOMAS).