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Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528
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Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528
Get Book Here
Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Author: Rdiger Esser
Publisher: World Scientific
ISBN: 9789810242329
Category : Science
Languages : en
Pages : 400
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Book Description
Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
Author: Daniel Broseta
Publisher: John Wiley & Sons
ISBN: 1119427436
Category : Science
Languages : en
Pages : 279
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Book Description
Gas hydrates, or clathrate hydrates, are crystalline solids resembling ice, in which small (guest) molecules, typically gases, are trapped inside cavities formed by hydrogen-bonded water (host) molecules. They form and remain stable under low temperatures – often well below ambient conditions – and high pressures ranging from a few bar to hundreds of bar, depending on the guest molecule. Their presence is ubiquitous on Earth, in deep-marine sediments and in permafrost regions, as well as in outer space, on planets or comets. In addition to water, they can be synthesized with organic species as host molecules, resulting in milder stability conditions: these are referred to as semi-clathrate hydrates. Clathrate and semi-clathrate hydrates are being considered for applications as diverse as gas storage and separation, cold storage and transport and water treatment. This book is the first of two edited volumes, with chapters on the experimental and modeling tools used for characterizing and predicting the unique molecular, thermodynamic and kinetic properties of gas hydrates (Volume 1) and on gas hydrates in their natural environment and for potential industrial applications (Volume 2).
Author: American Chemical Society. Committee on Professional Training
Publisher:
ISBN:
Category : Biochemistry
Languages : en
Pages : 1932
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Book Description
Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.
Author: Mauro Ferrario
Publisher: Springer
ISBN: 3540352732
Category : Science
Languages : en
Pages : 716
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Book Description
This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Author: David P. Landau
Publisher: Cambridge University Press
ISBN: 1107074029
Category : Computers
Languages : en
Pages : 539
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Book Description
This revised fourth edition provides an introduction to computer simulations in physics, cutting-edge algorithms, essential techniques, and petascale computing.
Author: National Institute of Standards and Technology (U.S.)
Publisher:
ISBN:
Category : Government publications
Languages : en
Pages : 464
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Book Description
Author: Fernando A. Escobedo
Publisher:
ISBN:
Category :
Languages : en
Pages : 472
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Book Description
Author: Dietrich Stauffer
Publisher: World Scientific
ISBN: 9789810227531
Category : Science
Languages : en
Pages : 408
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Book Description
Quantum phenomena and methods are the core of this volume in our series which publishes rapidly reviews of topics in computational physics. In addition, we look at phase transitions in Ising lattices, in continuum fluids, polymer solutions, and end with biological ageing. As before, papers were submitted by e-mail, and these files were used directly to produce the book, for increased speed and reliability.
Author: Md Rezaur Rahman
Publisher: Elsevier
ISBN: 0443139822
Category : Technology & Engineering
Languages : en
Pages : 735
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Book Description
Nanocarbon polymer biocomposites have gained increased attention from both researchers and manufacturers due to the significant improvement in their physico-mechanical, thermal and barrier properties when compared to conventional materials. Their dimensions, biodegradable character, cost-effectiveness, and sustainability are among the main drivers for increasing demand. However, it is difficult to achieve uniform dispersion between the carbon filler and matrix as it easily forms agglomerations. Production of nanocarbon polymer biocomposites with high mechanical and thermal properties is also limited, but there has been rapid progress in processing possibilities to produce nanocomposites based on various biodegradable fillers. Advanced Nanocarbon Polymer Biocomposites: Sustainability Towards Zero Biowaste collects all these novel scientific findings in one place. It discusses in detail their physical, chemical, and electrical properties and presents the latest research findings on nanocarbon polymer biocomposites with filler loadings and their improvement on compatibility. The book will be of great interest for those researchers who are concerned with the production and use of nanocarbon polymer biocomposites as a new innovative advanced material. - Emphasis on nanoscale fillers and their improvement on compatibility - Evaluates the impact of polymer production through life cycle analysis of both single and hybrid polymers and nanocomposites - A strong focus on sustainability and green chemistry perspectives
