Computational Electrostatics For Biological Applications
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Computational Electrostatics For Biological Applications
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Author : Walter Rocchia
language : en
Publisher: Springer
Release Date : 2014-11-29
Computational Electrostatics For Biological Applications written by Walter Rocchia and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-29 with Science categories.
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.
Molecular Electrostatic Potentials
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Author : J.S. Murray
language : en
Publisher: Elsevier
Release Date : 1996-11-22
Molecular Electrostatic Potentials written by J.S. Murray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-22 with Science categories.
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.
Computational Studies On Biomolecular Diffusion And Electrostatics
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Author : Nuo Wang
language : en
Publisher:
Release Date : 2015
Computational Studies On Biomolecular Diffusion And Electrostatics written by Nuo Wang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
As human understandings of physics, chemistry and biology converge and the development of computers proceeds, computational chemistry or computational biophysics has become a substantial field of research. It serves to explore the fundamentals of life and also has extended applications in the field of medicine. Among the many aspects of computational chemistry, this Ph. D. work focuses on the numerical methods for studying diffusion and electrostatics of biomolecules at the nanoscale. Diffusion and electrostatics are two independent subjects in terms of their physics, but closely related in applications. In living cells, the mechanism of diffusion powers a ligand to move towards its binding target. And electrostatic forces between the ligand and the target or the ligand and the environment guide the direction of the diffusion, the correct binding orientation and, together with other molecular forces, ensure the stability of the bound complex. More abstractly, diffusion describes the stochastic manner biomolecules move on their energy landscape and electrostatic forces are a major contributor to the shape of the energy landscape. This Ph. D. work aims to acquire a good understanding of both biomolecular diffusion and electrostatics and how the two are used together in numerical calculations. Three projects are presented. The first project is a proof of concept of the bead-model approach to calculate the diffusion tensor. The second project is the benchmark for a new electrostatics method, the size-modified Poisson-Boltzmann equation. The third project is an application that combines diffusion and electrostatics to calculate the substrate channeling efficiency between the human thymidylate synthase and dihydrofolate reductase.
A Course In Computational Electrostatic Field Theory
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Author : Frederick J. Young
language : en
Publisher: Trafford Publishing
Release Date : 2012-04
A Course In Computational Electrostatic Field Theory written by Frederick J. Young and has been published by Trafford Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-04 with Reference categories.
Course in Computational Electrostatic Field Theory was written to show how real engineering electrostatic problems are solved using FlexPDE. It is necessary for most students to not only study the examples given therein but to solve electrostatic problems independently. The text poses several problems that should be solved by the serious student. In those cases the students should not read these solutions unless they are absolutely unable to solve the problems. Here are solutions to these problems best studied only after one has devoted considerable e ort to solve them and failed "
Boundary Elements And Other Mesh Reduction Methods Xxxviii
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Author : A.H-D. Cheng
language : en
Publisher: WIT Press
Release Date : 2015-11-16
Boundary Elements And Other Mesh Reduction Methods Xxxviii written by A.H-D. Cheng and has been published by WIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-16 with Mathematics categories.
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.
Low Frequency Electromagnetic Modeling For Electrical And Biological Systems Using Matlab
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Author : Sergey N. Makarov
language : en
Publisher: John Wiley & Sons
Release Date : 2015-05-12
Low Frequency Electromagnetic Modeling For Electrical And Biological Systems Using Matlab written by Sergey N. Makarov and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-12 with Science categories.
Provides a detailed and systematic description of the Method of Moments (Boundary Element Method) for electromagnetic modeling at low frequencies and includes hands-on, application-based MATLAB® modules with user-friendly and intuitive GUI and a highly visualized interactive output. Includes a full-body computational human phantom with over 120 triangular surface meshes extracted from the Visible Human Project® Female dataset of the National library of Medicine and fully compatible with MATLAB® and major commercial FEM/BEM electromagnetic software simulators. This book covers the basic concepts of computational low-frequency electromagnetics in an application-based format and hones the knowledge of these concepts with hands-on MATLAB® modules. The book is divided into five parts. Part 1 discusses low-frequency electromagnetics, basic theory of triangular surface mesh generation, and computational human phantoms. Part 2 covers electrostatics of conductors and dielectrics, and direct current flow. Linear magnetostatics is analyzed in Part 3. Part 4 examines theory and applications of eddy currents. Finally, Part 5 evaluates nonlinear electrostatics. Application examples included in this book cover all major subjects of low-frequency electromagnetic theory. In addition, this book includes complete or summarized analytical solutions to a large number of quasi-static electromagnetic problems. Each Chapter concludes with a summary of the corresponding MATLAB® modules. Combines fundamental electromagnetic theory and application-oriented computation algorithms in the form of stand alone MATLAB® modules Makes use of the three-dimensional Method of Moments (MoM) for static and quasistatic electromagnetic problems Contains a detailed full-body computational human phantom from the Visible Human Project® Female, embedded implant models, and a collection of homogeneous human shells Low-Frequency Electromagnetic Modeling for Electrical and Biological Systems Using MATLAB® is a resource for electrical and biomedical engineering students and practicing researchers, engineers, and medical doctors working on low-frequency modeling and bioelectromagnetic applications.
Reviews In Computational Chemistry Volume 5
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 5 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.
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
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design
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Author : Om Silakari
language : en
Publisher: Academic Press
Release Date : 2020-11-05
Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design written by Om Silakari and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-05 with Medical categories.
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
Accurate Treatments Of Electrostatics For Computer Simulations Of Biological Systems A Brief Survey Of Developments And Existing Problems Project Supported By The National Natural Science Foundation Of China Grant Nos 91127015 And 21522304 And The Open Project From The State Key Laboratory Of Theoretical Physics And The Innovation Project From The State Key Laboratory Of Supramolecular Structure And Materials
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Author :
language : en
Publisher:
Release Date : 2015
Accurate Treatments Of Electrostatics For Computer Simulations Of Biological Systems A Brief Survey Of Developments And Existing Problems Project Supported By The National Natural Science Foundation Of China Grant Nos 91127015 And 21522304 And The Open Project From The State Key Laboratory Of Theoretical Physics And The Innovation Project From The State Key Laboratory Of Supramolecular Structure And Materials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Abstract: Modern computer simulations of biological systems often involve an explicit treatment of the complex interactions among a large number of molecules. While it is straightforward to compute the short-ranged Van der Waals interaction in classical molecular dynamics simulations, it has been a long-lasting issue to develop accurate methods for the longranged Coulomb interaction. In this short review, we discuss three types of methodologies for the accurate treatment of electrostatics in simulations of explicit molecules: truncation-type methods, Ewald-type methods, and mean-field-type methods. Throughout the discussion, we brief the formulations and developments of these methods, emphasize the intrinsic connections among the three types of methods, and focus on the existing problems which are often associated with the boundary conditions of electrostatics. This brief survey is summarized with a short perspective on future trends along the method developments and applications in the field of biological simulations.
Handbook Of Porous Materials Synthesis Properties Modeling And Key Applications In 4 Volumes
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Author :
language : en
Publisher: World Scientific
Release Date : 2020-10-20
Handbook Of Porous Materials Synthesis Properties Modeling And Key Applications In 4 Volumes written by and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-20 with Science categories.
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)