Molecular Modeling And Dynamics Of Bioinorganic Systems
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| Author | : Lucia Banci |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 471 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401151717 |
Download Molecular Modeling and Dynamics of Bioinorganic Systems Book in PDF, Epub and Kindle
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.
| Author | : Peter Comba |
| Publisher | : John Wiley & Sons |
| Total Pages | : 337 |
| Release | : 2008-07-11 |
| Genre | : Science |
| ISBN | : 3527612998 |
Download Molecular Modeling of Inorganic Compounds Book in PDF, Epub and Kindle
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.
| Author | : W.F. van Gunsteren |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 633 |
| Release | : 2013-11-27 |
| Genre | : Technology & Engineering |
| ISBN | : 9401711208 |
Download Computer Simulation of Biomolecular Systems Book in PDF, Epub and Kindle
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." ...
| Author | : Tamar Schlick |
| Publisher | : Springer |
| Total Pages | : 723 |
| Release | : 2010-07-18 |
| Genre | : Mathematics |
| ISBN | : 9781461426509 |
Download Molecular Modeling and Simulation: An Interdisciplinary Guide Book in PDF, Epub and Kindle
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
| Author | : Tamar Schlick |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 381 |
| Release | : 2012-05-24 |
| Genre | : Science |
| ISBN | : 1849735042 |
Download Innovations in Biomolecular Modeling and Simulations Book in PDF, Epub and Kindle
The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.
| Author | : Kevin Naidoo |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 305 |
| Release | : 2007-10-31 |
| Genre | : Science |
| ISBN | : 1847555373 |
Download Modelling Molecular Structure and Reactivity in Biological Systems Book in PDF, Epub and Kindle
Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
| Author | : Adam Liwo |
| Publisher | : Springer |
| Total Pages | : 851 |
| Release | : 2018-12-19 |
| Genre | : Technology & Engineering |
| ISBN | : 3319958437 |
Download Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes Book in PDF, Epub and Kindle
This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes. It is organized in four main parts; the first one deals with methodology of molecular simulations; the second one with applications of molecular simulations; the third one introduces bioinformatics methods and the use of experimental information in molecular simulations; the last part reports on selected applications of molecular quantum mechanics. This second edition has been thoroughly revised and updated to include the latest progresses made in the respective field of research.
| Author | : Tamar Schlick |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 355 |
| Release | : 2012 |
| Genre | : Science |
| ISBN | : 1849734623 |
Download Innovations in Biomolecular Modeling and Simulations Book in PDF, Epub and Kindle
This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts.
| Author | : Peter Comba |
| Publisher | : John Wiley & Sons |
| Total Pages | : 515 |
| Release | : 2011-10-05 |
| Genre | : Science |
| ISBN | : 3527636412 |
Download Modeling of Molecular Properties Book in PDF, Epub and Kindle
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.
| Author | : Marco Antonio Chaer Nascimento |
| Publisher | : World Scientific |
| Total Pages | : 174 |
| Release | : 1994-03-28 |
| Genre | : |
| ISBN | : 9814552119 |
Download Molecular Modelling: The Chemistry Of The 21st Century Book in PDF, Epub and Kindle
This volume attempts to show molecular modeling as a new multidisciplinary area of research that transcends the boundaries traditionally separating biology, chemistry and physics. To this purpose, leading scientists present applications of molecular modeling to a variety of important problems such as: drug design, protein modeling, catalyst modeling, properties of glass, mechanical properties of materials and materials design. The emphasis here is on the atomistic approach.
