Problem Solving In Computational Molecular Science

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Problem Solving in Computational Molecular Science

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 9400900392
Total Pages : 421 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Problem Solving in Computational Molecular Science by : Stephen Wilson

Download or read book Problem Solving in Computational Molecular Science written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them. This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.

Opacity

Author : Walter F. Huebner
Publisher : Springer Science & Business Media
ISBN 13 : 1461487978
Total Pages : 582 pages
Book Rating : 4.4/5 (614 download)

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Book Synopsis Opacity by : Walter F. Huebner

Download or read book Opacity written by Walter F. Huebner and published by Springer Science & Business Media. This book was released on 2014-01-02 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers all aspects of opacity and equations of state for gases, plasmas, and dust. The discussion emphasizes the continuous transformation of the equilibrium compositions of these phases as a function of temperature and density.

Algorithms in Structural Molecular Biology

Author : Bruce R. Donald
Publisher : MIT Press
ISBN 13 : 0262548798
Total Pages : 497 pages
Book Rating : 4.2/5 (625 download)

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Book Synopsis Algorithms in Structural Molecular Biology by : Bruce R. Donald

Download or read book Algorithms in Structural Molecular Biology written by Bruce R. Donald and published by MIT Press. This book was released on 2023-08-15 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.Using the tools of information technology to understand the molecular machinery of the cell offers both challenges and opportunities to computational scientists. Over the past decade, novel algorithms have been developed both for analyzing biological data and for synthetic biology problems such as protein engineering. This book explains the algorithmic foundations and computational approaches underlying areas of structural biology including NMR (nuclear magnetic resonance); X-ray crystallography; and the design and analysis of proteins, peptides, and small molecules. Each chapter offers a concise overview of important concepts, focusing on a key topic in the field. Four chapters offer a short course in algorithmic and computational issues related to NMR structural biology, giving the reader a useful toolkit with which to approach the fascinating yet thorny computational problems in this area. A recurrent theme is understanding the interplay between biophysical experiments and computational algorithms. The text emphasizes the mathematical foundations of structural biology while maintaining a balance between algorithms and a nuanced understanding of experimental data. Three emerging areas, particularly fertile ground for research students, are highlighted: NMR methodology, design of proteins and other molecules, and the modeling of protein flexibility. The next generation of computational structural biologists will need training in geometric algorithms, provably good approximation algorithms, scientific computation, and an array of techniques for handling noise and uncertainty in combinatorial geometry and computational biophysics. This book is an essential guide for young scientists on their way to research success in this exciting field.

Handbook of Computational Molecular Biology

Author : Srinivas Aluru
Publisher : Chapman and Hall/CRC
ISBN 13 : 9781584884064
Total Pages : 1104 pages
Book Rating : 4.8/5 (84 download)

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Book Synopsis Handbook of Computational Molecular Biology by : Srinivas Aluru

Download or read book Handbook of Computational Molecular Biology written by Srinivas Aluru and published by Chapman and Hall/CRC. This book was released on 2005-12-21 with total page 1104 pages. Available in PDF, EPUB and Kindle. Book excerpt: The enormous complexity of biological systems at the molecular level must be answered with powerful computational methods. Computational biology is a young field, but has seen rapid growth and advancement over the past few decades. Surveying the progress made in this multidisciplinary field, the Handbook of Computational Molecular Biology offers comprehensive, systematic coverage of the various techniques and methodologies currently available. Accomplished researcher Srinivas Aluru leads a team of experts from around the world to produce this groundbreaking, authoritative reference. With discussions ranging from fundamental concepts to practical applications, this book details the algorithms necessary to solve novel problems and manage the massive amounts of data housed in biological databases throughout the world. Divided into eight sections for convenient searching, the handbook covers methods and algorithms for sequence alignment, string data structures, sequence assembly and clustering, genome-scale computational methods in comparative genomics, evolutionary and phylogenetic trees, microarrays and gene expression analysis, computational methods in structural biology, and bioinformatics databases and data mining. The Handbook of Computational Molecular Biology is the first resource to integrate coverage of the broad spectrum of topics in computational biology and bioinformatics. It supplies a quick-reference guide for easy implementation and provides a strong foundation for future discoveries in the field.

Computational Chemistry and Molecular Modeling

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773045
Total Pages : 405 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran

Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Optimization in Computational Chemistry and Molecular Biology

Author : Christodoulos A. Floudas
Publisher : Springer Science & Business Media
ISBN 13 : 147573218X
Total Pages : 341 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Optimization in Computational Chemistry and Molecular Biology by : Christodoulos A. Floudas

Download or read book Optimization in Computational Chemistry and Molecular Biology written by Christodoulos A. Floudas and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.

Computational Science — ICCS 2003

Author : Peter M.A. Sloot
Publisher : Springer
ISBN 13 : 3540448640
Total Pages : 1188 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Computational Science — ICCS 2003 by : Peter M.A. Sloot

Download or read book Computational Science — ICCS 2003 written by Peter M.A. Sloot and published by Springer. This book was released on 2003-08-03 with total page 1188 pages. Available in PDF, EPUB and Kindle. Book excerpt: The four-volume set LNCS 2657, LNCS 2658, LNCS 2659, and LNCS 2660 constitutes the refereed proceedings of the Third International Conference on Computational Science, ICCS 2003, held concurrently in Melbourne, Australia and in St. Petersburg, Russia in June 2003. The four volumes present more than 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field.

Practical Aspects of Computational Chemistry I

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400709188
Total Pages : 687 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Practical Aspects of Computational Chemistry I by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry I written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 687 pages. Available in PDF, EPUB and Kindle. Book excerpt: Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Computational Chemistry

Author : Philippe G. Ciarlet
Publisher : Gulf Professional Publishing
ISBN 13 : 9780444512482
Total Pages : 928 pages
Book Rating : 4.5/5 (124 download)

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Book Synopsis Computational Chemistry by : Philippe G. Ciarlet

Download or read book Computational Chemistry written by Philippe G. Ciarlet and published by Gulf Professional Publishing. This book was released on 1990 with total page 928 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

An Introduction to Bioinformatics Algorithms

Author : Neil C. Jones
Publisher : MIT Press
ISBN 13 : 9780262101066
Total Pages : 460 pages
Book Rating : 4.1/5 (1 download)

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Book Synopsis An Introduction to Bioinformatics Algorithms by : Neil C. Jones

Download or read book An Introduction to Bioinformatics Algorithms written by Neil C. Jones and published by MIT Press. This book was released on 2004-08-06 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introductory text that emphasizes the underlying algorithmic ideas that are driving advances in bioinformatics. This introductory text offers a clear exposition of the algorithmic principles driving advances in bioinformatics. Accessible to students in both biology and computer science, it strikes a unique balance between rigorous mathematics and practical techniques, emphasizing the ideas underlying algorithms rather than offering a collection of apparently unrelated problems. The book introduces biological and algorithmic ideas together, linking issues in computer science to biology and thus capturing the interest of students in both subjects. It demonstrates that relatively few design techniques can be used to solve a large number of practical problems in biology, and presents this material intuitively. An Introduction to Bioinformatics Algorithms is one of the first books on bioinformatics that can be used by students at an undergraduate level. It includes a dual table of contents, organized by algorithmic idea and biological idea; discussions of biologically relevant problems, including a detailed problem formulation and one or more solutions for each; and brief biographical sketches of leading figures in the field. These interesting vignettes offer students a glimpse of the inspirations and motivations for real work in bioinformatics, making the concepts presented in the text more concrete and the techniques more approachable.PowerPoint presentations, practical bioinformatics problems, sample code, diagrams, demonstrations, and other materials can be found at the Author's website.

Recent Advances In Relativistic Molecular Theory

Author : Kimihiko Hirao
Publisher : World Scientific
ISBN 13 : 9814483540
Total Pages : 343 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Recent Advances In Relativistic Molecular Theory by : Kimihiko Hirao

Download or read book Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004-01-20 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

An Introduction to Computational Biochemistry

Author : C. Stan Tsai
Publisher : John Wiley & Sons
ISBN 13 : 0471461091
Total Pages : 381 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis An Introduction to Computational Biochemistry by : C. Stan Tsai

Download or read book An Introduction to Computational Biochemistry written by C. Stan Tsai and published by John Wiley & Sons. This book was released on 2003-03-31 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science.

Computational Medicinal Chemistry for Drug Discovery

Author : Patrick Bultinck
Publisher : CRC Press
ISBN 13 : 9780203913390
Total Pages : 844 pages
Book Rating : 4.9/5 (133 download)

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Book Synopsis Computational Medicinal Chemistry for Drug Discovery by : Patrick Bultinck

Download or read book Computational Medicinal Chemistry for Drug Discovery written by Patrick Bultinck and published by CRC Press. This book was released on 2003-12-17 with total page 844 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Quantum Systems in Chemistry and Physics

Author : Alfonso Hernández-Laguna
Publisher : Springer Science & Business Media
ISBN 13 : 0306481456
Total Pages : 400 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Quantum Systems in Chemistry and Physics by : Alfonso Hernández-Laguna

Download or read book Quantum Systems in Chemistry and Physics written by Alfonso Hernández-Laguna and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the ‘Los Alixares’ Hotel, where 45 lectures were given by prominent members of the scientific community; in addition, 49 posters were presented in two very animated sessions. The success of this workshop is due, without doubt, to the excellent tradition initiated at the previous workshops, organised by Prof. R. McWeeny in San Miniato, Pisa (Italy), 1996, and by Prof. S. Wilson in Oxford (United Kingdom), 1997. These workshops create occasions for meetings and disc- sions on the current state of the art, emerging methods and applications and new trends in this area of science. The three meetings were sponsored and partially supported by the European Union (EU) in the frame of the Cooperation in Science and Technology (COST) chemistry actions.

Problems and Problem Solving in Chemistry Education

Author : Georgios Tsaparlis
Publisher : Royal Society of Chemistry
ISBN 13 : 1839163593
Total Pages : 503 pages
Book Rating : 4.8/5 (391 download)

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Book Synopsis Problems and Problem Solving in Chemistry Education by : Georgios Tsaparlis

Download or read book Problems and Problem Solving in Chemistry Education written by Georgios Tsaparlis and published by Royal Society of Chemistry. This book was released on 2021-05-17 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Problem solving is central to the teaching and learning of chemistry at secondary, tertiary and post-tertiary levels of education, opening to students and professional chemists alike a whole new world for analysing data, looking for patterns and making deductions. As an important higher-order thinking skill, problem solving also constitutes a major research field in science education. Relevant education research is an ongoing process, with recent developments occurring not only in the area of quantitative/computational problems, but also in qualitative problem solving. The following situations are considered, some general, others with a focus on specific areas of chemistry: quantitative problems, qualitative reasoning, metacognition and resource activation, deconstructing the problem-solving process, an overview of the working memory hypothesis, reasoning with the electron-pushing formalism, scaffolding organic synthesis skills, spectroscopy for structural characterization in organic chemistry, enzyme kinetics, problem solving in the academic chemistry laboratory, chemistry problem-solving in context, team-based/active learning, technology for molecular representations, IR spectra simulation, and computational quantum chemistry tools. The book concludes with methodological and epistemological issues in problem solving research and other perspectives in problem solving in chemistry. With a foreword by George Bodner.

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Author : U. Kaldor
Publisher : Springer Science & Business Media
ISBN 13 : 9401701059
Total Pages : 580 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Theoretical Chemistry and Physics of Heavy and Superheavy Elements by : U. Kaldor

Download or read book Theoretical Chemistry and Physics of Heavy and Superheavy Elements written by U. Kaldor and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 580 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.

Molecular Biology Problem Solver

Author : Alan S. Gerstein
Publisher : John Wiley & Sons
ISBN 13 : 0471461032
Total Pages : 591 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Molecular Biology Problem Solver by : Alan S. Gerstein

Download or read book Molecular Biology Problem Solver written by Alan S. Gerstein and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 591 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most research in the life sciences involves a core set of molecular-based equipment and methods, for which there is no shortage of step-by-step protocols. Nonetheless, there remains an exceedingly high number of inquiries placed to commercial technical support groups, especially regarding problems. Molecular Biology Problem Solver: A Laboratory Guide asks the reader to consider crucial questions, such as: Have you selected the most appropriate research strategy? Have you identified the issues critical to your successful application of a technique? Are you familiar with the limitations of a given technique? When should common procedural rules of thumb not be applied? What strategies could you apply to resolve a problem? A unique question-based format reviews common assumptions and laboratory practices, with the aim of offering a firm understanding of how techniques and procedures work, as well as how to avoid problems. Some major issues explored by the book's expert contributors include: Working safely with biological samples and radioactive materials DNA and RNA purification PCR Protein and nucleid acid hybridization Prokaryotic and eukaryotic expression systems Properly using and maintaining laboratory equipment