Download or read book Computational Electrostatics for Biological Applications written by Walter Rocchia and published by Springer. This book was released on 2014-11-29 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents established and new approaches to perform calculations of electrostatic interactions at the nanoscale, with particular focus on molecular biology applications. It is based on the proceedings of the Computational Electrostatics for Biological Applications international meeting, which brought together researchers in computational disciplines to discuss and explore diverse methods to improve electrostatic calculations. Fostering an interdisciplinary approach to the description of complex physical and biological problems, this book encompasses contributions originating in the fields of geometry processing, shape modeling, applied mathematics, and computational biology and chemistry. The main topics covered are theoretical and numerical aspects of the solution of the Poisson-Boltzmann equation, surveys and comparison among geometric approaches to the modelling of molecular surfaces and related discretization and computational issues. It also includes a number of contributions addressing applications in biology, biophysics and nanotechnology. The book is primarily intended as a reference for researchers in the computational molecular biology and chemistry fields. As such, it also aims at becoming a key source of information for a wide range of scientists who need to know how modeling and computing at the molecular level may influence the design and interpretation of their experiments.

Download or read book Many Body Effects and Electrostatics in Biomolecules written by Qiang Cui and published by CRC Press. This book was released on 2016-03-30 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that the problems of increasing complexity can be tackled in a systematic and physically robust manner. In particular, properly treating intermolecular interactions is fundamentally important for the reliability of all computational models. In this book, contributions by leading experts in the area of biomolecular simulations discuss cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. The goal of the book is to not only provide an up-to-date snapshot of the current simulation field but also stimulate exchange of ideas across different sub-fields of modern computational (bio)chemistry. The text will be a useful reference for the biomolecular simulation community and help attract talented young students into this exciting frontier of research.

Download or read book Computational Methods for Electromagnetic Phenomena written by Wei Cai and published by Cambridge University Press. This book was released on 2013-01-03 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book of its kind to cover a wide range of computational methods for electromagnetic phenomena, from atomistic to continuum scales, this integrated and balanced treatment of mathematical formulations, algorithms and the underlying physics enables us to engage in innovative and advanced interdisciplinary computational research.

Download or read book Molecular Electrostatic Potentials written by J.S. Murray and published by Elsevier. This book was released on 1996-11-22 with total page 681 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.

Download or read book Boundary Elements and Other Mesh Reduction Methods XXXVIII written by A.H-D. Cheng and published by WIT Press. This book was released on 2015-11-16 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Containing the latest in a long line of conferences covering the most recent advances in Boundary Elements and Mesh Reduction Methods (BEM/MRM), this book contains an important chapter in the history of this important method used in science and engineering. The BEM/MRM conference has long been recognised as THE international forum on the technique. The proceedings of the conference therefore constitute a record of the development of the method, running from the initial successful development of boundary integral techniques into the BEM, a method that eliminates the need for an internal mesh, to the recent and most sophisticated Mesh Reduction and even Meshless Methods. Since the boundary elements, mesh reduction, and meshless methods are used in many engineering and scientific fields, the book will be of great interest to all engineers and scientists working within the areas of numerical analysis, boundary elements and meshless methods. Topics covered include: Advanced formulations; Advanced meshless and mesh reduction methods; Structural mechanics applications; Solid mechanics; Heat and mass transfer, Electrical engineering and electromagnetics; Computational methods; Fluid flow modelling; Damage mechanics and fracture; Dynamics and Vibrations Engineering applications.

Download or read book Reviews in Computational Chemistry Volume 5 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt

Download or read book Concepts and Experimental Protocols of Modelling and Informatics in Drug Design written by Om Silakari and published by Academic Press. This book was released on 2020-11-05 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Download or read book Biophysical Tools for Biologists written by John J. Correia and published by Academic Press. This book was released on 2011-09-21 with total page 996 pages. Available in PDF, EPUB and Kindle. Book excerpt: Driven in part by the development of genomics, proteomics, and bioinformatics as new disciplines, there has been a tremendous resurgence of interest in physical methods to investigate macromolecular structure and function in the context of living cells. This volume in Methods in Cell Biology is devoted to biophysical techniques in vitro and their applications to cellular biology. Biophysical Tools for Biologists covers methods-oriented chapters on fundamental as well as cutting-edge techniques in molecular and cellular biophysics. This book is directed toward the broad audience of cell biologists, biophysicists, pharmacologists, and molecular biologists who employ classical and modern biophysical technologies or wish to expand their expertise to include such approaches. It will also interest the biomedical and biotechnology communities for biophysical characterization of drug formulations prior to FDA approval. Describes techniques in the context of important biological problems Delineates critical steps and potential pitfalls for each method Includes full-color plates to illustrate techniques

Download or read book Handbook Of Porous Materials Synthesis Properties Modeling And Key Applications In 4 Volumes written by and published by World Scientific. This book was released on 2020-10-20 with total page 1495 pages. Available in PDF, EPUB and Kindle. Book excerpt: This four-volume handbook gives a state-of-the-art overview of porous materials, from synthesis and characterization and simulation all the way to manufacturing and industrial applications. The editors, coming from academia and industry, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 37 expert authors in 14 chapters, they construct the story of porous carbons, ceramics, zeolites and polymers from varied viewpoints: surface and colloidal science, materials science, chemical engineering, and energy engineering. Volumes 1 and 2 cover the fundamentals of preparation, characterisation, and simulation of porous materials. Working from the fundamentals all the way to the practicalities of industrial production processes, the subjects include hierarchical materials, in situ and operando characterisation using NMR, X-Ray scattering and tomography, state-of-the-art molecular simulations of adsorption and diffusion in crystalline nanoporous materials, as well as the emerging areas of bio-artificing and drug delivery. Volume 3 focuses on porous materials in industrial separation applications, including adsorption separation, membrane separation, and osmotic distillation. Finally, and highly relevant to tomorrow's energy challenges, Volume 4 explains the energy engineering aspects of applying porous materials in supercapacitors, fuel cells, batteries, electrolysers and sub-surface energy applications.The text contains many high-quality colourful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with porous materials.Related Link(s)

Download or read book Metal Air Batteries written by Xin-bo Zhang and published by John Wiley & Sons. This book was released on 2018-09-28 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of the research developments in the burgeoning field of metal-air batteries An innovation in battery science and technology is necessary to build better power sources for our modern lifestyle needs. One of the main fields being explored for the possible breakthrough is the development of metal-air batteries. Metal-Air Batteries: Fundamentals and Applications offers a systematic summary of the fundamentals of the technology and explores the most recent advances in the applications of metal-air batteries. Comprehensive in scope, the text explains the basics in electrochemical batteries and introduces various species of metal-air batteries. The author-a noted expert in the field-explores the development of metal-air batteries in the order of Li-air battery, sodium-air battery, zinc-air battery and Mg-O2 battery, with the focus on the Li-air battery. The text also addresses topics such as metallic anode, discharge products, parasitic reactions, electrocatalysts, mediator, and X-ray diffraction study in Li-air battery. Metal-Air Batteries provides a summary of future perspectives in the field of the metal-air batteries. This important resource: -Covers various species of metal-air batteries and their components as well as system designation -Contains groundbreaking content that reviews recent advances in the field of metal-air batteries -Focuses on the battery systems which have the greatest potential for renewable energy storage Written for electrochemists, physical chemists, materials scientists, professionals in the electrotechnical industry, engineers in power technology, Metal-Air Batteries offers a review of the fundamentals and the most recent developments in the area of metal-air batteries.

Download or read book 5th International Conference on Practical Applications of Computational Biology Bioinformatics written by Miguel P. Rocha and published by Springer Science & Business Media. This book was released on 2011-03-09 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: The growth in the Bioinformatics and Computational Biology fields over the last few years has been remarkable and the trend is to increase its pace. In fact, the need for computational techniques that can efficiently handle the huge amounts of data produced by the new experimental techniques in Biology is still increasing driven by new advances in Next Generation Sequencing, several types of the so called omics data and image acquisition, just to name a few. The analysis of the datasets that produces and its integration call for new algorithms and approaches from fields such as Databases, Statistics, Data Mining, Machine Learning, Optimization, Computer Science and Artificial Intelligence. Within this scenario of increasing data availability, Systems Biology has also been emerging as an alternative to the reductionist view that dominated biological research in the last decades. Indeed, Biology is more and more a science of information requiring tools from the computational sciences. In the last few years, we have seen the surge of a new generation of interdisciplinary scientists that have a strong background in the biological and computational sciences. In this context, the interaction of researchers from different scientific fields is, more than ever, of foremost importance boosting the research efforts in the field and contributing to the education of a new generation of Bioinformatics scientists. PACBB‘11 hopes to contribute to this effort promoting this fruitful interaction. PACBB'11 technical program included 50 papers from a submission pool of 78 papers spanning many different sub-fields in Bioinformatics and Computational Biology. Therefore, the conference will certainly have promoted the interaction of scientists from diverse research groups and with a distinct background (computer scientists, mathematicians, biologists). The scientific content will certainly be challenging and will promote the improvement of the work that is being developed by each of the participants.

Download or read book New Algorithms for Macromolecular Simulation written by Benedict Leimkuhler and published by Springer. This book was released on 2009-09-02 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Download or read book Single ion Solvation written by Philippe Hünenberger and published by Royal Society of Chemistry. This book was released on 2011 with total page 697 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes requires in the first place the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches turns out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsettled. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in-depth understanding and clarification of a large and sometimes very confusing research field. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation.

Download or read book Numerical Computer Methods Part D written by and published by Elsevier. This book was released on 2004-05-25 with total page 527 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of Numerical Computer Methods, Part D is to brief researchers of the importance of data analysis in enzymology, and of the modern methods that have developed concomitantly with computer hardware. It is also to validate researchers' computer programs with real and synthetic data to ascertain that the results produced are what they expected. Selected Contents: Prediction of protein structure Modeling and studying proteins with molecular dynamics Statistical error in isothermal titration calorimetry Analysis of circular dichroism data Model comparison methods

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1367 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Download or read book Computational Chemistry Methods in Structural Biology written by Christo Christov and published by Academic Press. This book was released on 2011-09-23 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology

Download or read book Computational Modeling of Membrane Bilayers written by V. Sundararajan and published by Academic Press. This book was released on 2011-08-29 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. *Discusses the current stat of electrostatics in biomolecular simulations and future directions *Includes information on time and length scales in lipid bilayer simulations *Includes a chapter on the nature of lipid rafts