Molecular Modeling And Dynamics Of Bioinorganic Systems

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Molecular Modeling and Dynamics of Bioinorganic Systems

Lucia Banci,Peter Comba
Molecular Modeling and Dynamics of Bioinorganic Systems Book PDF

Author : Lucia Banci,Peter Comba
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 42,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401151719

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Molecular Modeling and Dynamics of Bioinorganic Systems by Lucia Banci,Peter Comba Pdf

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

Kinetics and Dynamics

Piotr Paneth,Agnieszka Dybala-Defratyka
Kinetics and Dynamics Book PDF

Author : Piotr Paneth,Agnieszka Dybala-Defratyka
Publisher : Springer Science & Business Media
Page : 538 pages
File Size : 45,6 Mb
Release : 2010-08-03
Category : Science
ISBN : 9789048130344

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Kinetics and Dynamics by Piotr Paneth,Agnieszka Dybala-Defratyka Pdf

"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.

Implications of Molecular and Materials Structure for New Technologies

Judith A K Howard,Frank H. Allen,Gregory P. Shields
Implications of Molecular and Materials Structure for New Technologies Book PDF

Author : Judith A K Howard,Frank H. Allen,Gregory P. Shields
Publisher : Springer Science & Business Media
Page : 363 pages
File Size : 42,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401146531

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Implications of Molecular and Materials Structure for New Technologies by Judith A K Howard,Frank H. Allen,Gregory P. Shields Pdf

Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Molecular Modeling of Inorganic Compounds

Peter Comba,Trevor W. Hambley
Molecular Modeling of Inorganic Compounds Book PDF

Author : Peter Comba,Trevor W. Hambley
Publisher : John Wiley & Sons
Page : 337 pages
File Size : 50,5 Mb
Release : 2008-07-11
Category : Science
ISBN : 9783527612994

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Molecular Modeling of Inorganic Compounds by Peter Comba,Trevor W. Hambley Pdf

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.

Computer Simulation of Biomolecular Systems

W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson
Computer Simulation of Biomolecular Systems Book PDF

Author : W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson
Publisher : Springer Science & Business Media
Page : 633 pages
File Size : 50,5 Mb
Release : 2013-11-27
Category : Technology & Engineering
ISBN : 9789401711203

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Computer Simulation of Biomolecular Systems by W.F. van Gunsteren,P.K. Weiner,A.J. Wilkinson Pdf

The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...

Molecular Simulations and Biomembranes

Mark S P Sansom,Philip C. Biggin
Molecular Simulations and Biomembranes Book PDF

Author : Mark S P Sansom,Philip C. Biggin
Publisher : Royal Society of Chemistry
Page : 330 pages
File Size : 51,7 Mb
Release : 2010-08-01
Category : Science
ISBN : 9781849732154

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Molecular Simulations and Biomembranes by Mark S P Sansom,Philip C. Biggin Pdf

The need for information in the understanding of membrane systems has been caused by three things - an increase in computer power; methodological developments and the recent expansion in the number of researchers working on it worldwide. However, there has been no up-to-date book that covers the application of simulation methods to membrane systems directly and this book fills an important void in the market. It provides a much needed update on the current methods and applications as well as highlighting recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins. The objectives are to show how simulation methods can provide an important contribution to the understanding of these systems. The scope of the book is such that it covers simulation of membranes and membrane proteins, but also covers the more recent methodological developments such as coarse-grained molecular dynamics and multiscale approaches in systems biology. Applications embrace a range of biological processes including ion channel and transport proteins. The book is wide ranging with broad coverage and a strong coupling to experimental results wherever possible, including colour illustrations to highlight particular aspects of molecular structure. With an internationally respected list of authors, its publication is timely and it will prove indispensable to a large scientific readership.

Electronic Structure and Number Theory

Jan C.A. Boeyens,Peter Comba
Electronic Structure and Number Theory Book PDF

Author : Jan C.A. Boeyens,Peter Comba
Publisher : Springer
Page : 189 pages
File Size : 43,5 Mb
Release : 2013-01-26
Category : Science
ISBN : 9783642319778

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Electronic Structure and Number Theory by Jan C.A. Boeyens,Peter Comba Pdf

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.

Molecular Dynamics

Perla Balbuena,Jorge M. Seminario
Molecular Dynamics Book PDF

Author : Perla Balbuena,Jorge M. Seminario
Publisher : Elsevier
Page : 971 pages
File Size : 51,8 Mb
Release : 1999-04-22
Category : Science
ISBN : 9780080536842

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Molecular Dynamics by Perla Balbuena,Jorge M. Seminario Pdf

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Modeling of Molecular Properties

Peter Comba
Modeling of Molecular Properties Book PDF

Author : Peter Comba
Publisher : John Wiley & Sons
Page : 515 pages
File Size : 43,8 Mb
Release : 2011-10-05
Category : Science
ISBN : 9783527636419

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Modeling of Molecular Properties by Peter Comba Pdf

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

Molecular Modeling of Inorganic Compounds

Peter Comba,Trevor W. Hambley,Bodo Martin
Molecular Modeling of Inorganic Compounds Book PDF

Author : Peter Comba,Trevor W. Hambley,Bodo Martin
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 41,8 Mb
Release : 2009-07-10
Category : Science
ISBN : 9783527628131

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Molecular Modeling of Inorganic Compounds by Peter Comba,Trevor W. Hambley,Bodo Martin Pdf

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Molecular Modeling and Simulation

Tamar Schlick
Molecular Modeling and Simulation Book PDF

Author : Tamar Schlick
Publisher : Springer Science & Business Media
Page : 669 pages
File Size : 53,7 Mb
Release : 2013-04-18
Category : Science
ISBN : 9780387224640

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Molecular Modeling and Simulation by Tamar Schlick Pdf

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Biomolecular Structure and Dynamics

G. Vergoten,T. Theophanides
Biomolecular Structure and Dynamics Book PDF

Author : G. Vergoten,T. Theophanides
Publisher : Springer Science & Business Media
Page : 327 pages
File Size : 40,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401154840

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Biomolecular Structure and Dynamics by G. Vergoten,T. Theophanides Pdf

Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.

Hybrid Methods of Molecular Modeling

Andrei L. Tchougréeff
Hybrid Methods of Molecular Modeling Book PDF

Author : Andrei L. Tchougréeff
Publisher : Springer Science & Business Media
Page : 360 pages
File Size : 44,6 Mb
Release : 2008-08-01
Category : Science
ISBN : 9781402081897

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Hybrid Methods of Molecular Modeling by Andrei L. Tchougréeff Pdf

This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

Reviews in Computational Chemistry, Volume 17

Kenny B. Lipkowitz,Donald B. Boyd
Reviews in Computational Chemistry Volume 17 Book PDF

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 55,5 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814

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Reviews in Computational Chemistry, Volume 17 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Practical Introduction to the Simulation of Molecular Systems

Martin J. Field
A Practical Introduction to the Simulation of Molecular Systems Book PDF

Author : Martin J. Field
Publisher : Cambridge University Press
Page : 294 pages
File Size : 42,5 Mb
Release : 2007-07-19
Category : Science
ISBN : 9781139465816

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A Practical Introduction to the Simulation of Molecular Systems by Martin J. Field Pdf

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.