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Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

2018-12-19 Technology & Engineering
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Release : 2018-12-19
Genre : Technology & Engineering
Kind : eBook
Book Rating : 437/5 ( reviews)

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Book Synopsis Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes by : Adam Liwo

Download or read book Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes written by Adam Liwo. This book was released on 2018-12-19. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

2019 SCIENCE
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Release : 2019
Genre : SCIENCE
Kind : eBook
Book Rating : 446/5 ( reviews)

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Book Synopsis Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes by : Adam Liwo

Download or read book Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes written by Adam Liwo. This book was released on 2019. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computer Simulation of Biomolecular Systems

2013-11-27 Technology & Engineering
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Release : 2013-11-27
Genre : Technology & Engineering
Kind : eBook
Book Rating : 208/5 ( reviews)

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Book Synopsis Computer Simulation of Biomolecular Systems by : W.F. van Gunsteren

Download or read book Computer Simulation of Biomolecular Systems written by W.F. van Gunsteren. This book was released on 2013-11-27. Available in PDF, EPUB and Kindle. Book excerpt: 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." ...

Modelling Molecular Structure and Reactivity in Biological Systems

2007-10-31 Science
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Release : 2007-10-31
Genre : Science
Kind : eBook
Book Rating : 373/5 ( reviews)

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Book Synopsis Modelling Molecular Structure and Reactivity in Biological Systems by : Kevin Naidoo

Download or read book Modelling Molecular Structure and Reactivity in Biological Systems written by Kevin Naidoo. This book was released on 2007-10-31. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computation of Biomolecular Structures

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 988/5 ( reviews)

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Book Synopsis Computation of Biomolecular Structures by : Dikeos M. Soumpasis

Download or read book Computation of Biomolecular Structures written by Dikeos M. Soumpasis. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: Computational techniques have become an indispensable part of Molecular Biology, Biochemistry, and Molecular Design. In conjunction with refined experimental methods and powerful hardware, they enable us to analyze and visualize biomolecular structures, simulate their motions and to a variable degree understand their physicochemical properties and function. In addition, they provide essentially the only way to analyze and correlate the astronomical amounts of experimental sequence and structural data accumulating in international databases. We have good reasons to believe that further advances in this area will eventually enable us to predict with sufficient accuracy many structural and functional properties of fairly large biomolecules, given their sequence and specified environmental conditions. However, it is also important to realize that in achieving this goal, we encounter several serious problems of conceptual and methodological nature, the solution of which requires new approaches and algorithms. For example, we need better force fields, more efficient optimization routines, an adequate description of electrostatics and hydration, reliable methods to compute free energies, and ways to extent the length of molecular dynamics simulations by several orders of magnitude.

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