Continuum Solvation Models in Chemical Physics
Continuum Solvation Models in Chemical Physics

Author: Benedetta Mennucci

Publisher: John Wiley & Sons

Published: 2008-02-28

Total Pages: 636

ISBN-13: 9780470515228

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This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.

Protein Self-Assembly
Protein Self-Assembly

Author: Jennifer J. McManus

Publisher: Humana

Published: 2020-08-08

Total Pages: 266

ISBN-13: 9781493996803

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This volume explores experimental and computational approaches to measuring the most widely studied protein assemblies, including condensed liquid phases, aggregates, and crystals. The chapters in this book are organized into three parts: Part One looks at the techniques used to measure protein-protein interactions and equilibrium protein phases in dilute and concentrated protein solutions; Part Two describes methods to measure kinetics of aggregation and to characterize the assembled state; and Part Three details several different computational approaches that are currently used to help researchers understand protein self-assembly. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and cutting-edge, Protein Self-Assembly: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this developing field.

Protein Actions: Principles and Modeling
Protein Actions: Principles and Modeling

Author: Ivet Bahar

Publisher: Garland Science

Published: 2017-02-14

Total Pages: 337

ISBN-13: 1351815016

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Protein Actions: Principles and Modeling is aimed at graduates, advanced undergraduates, and any professional who seeks an introduction to the biological, chemical, and physical properties of proteins. Broadly accessible to biophysicists and biochemists, it will be particularly useful to student and professional structural biologists and molecular biophysicists, bioinformaticians and computational biologists, biological chemists (particularly drug designers) and molecular bioengineers. The book begins by introducing the basic principles of protein structure and function. Some readers will be familiar with aspects of this, but the authors build up a more quantitative approach than their competitors. Emphasizing concepts and theory rather than experimental techniques, the book shows how proteins can be analyzed using the disciplines of elementary statistical mechanics, energetics, and kinetics. These chapters illuminate how proteins attain biologically active states and the properties of those states. The book ends with a synopsis the roles of computational biology and bioinformatics in protein science.

Computational Modeling of Biological Systems
Computational Modeling of Biological Systems

Author: Nikolay V Dokholyan

Publisher: Springer Science & Business Media

Published: 2012-02-12

Total Pages: 360

ISBN-13: 1461421454

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Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis. Higher time and length scale processes, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. This book provides an overview of the established computational methods used for modeling biologically and medically relevant systems.

Protein Simulations
Protein Simulations

Author: Valerie Daggett

Publisher: Elsevier

Published: 2003-11-26

Total Pages: 477

ISBN-13: 0080493785

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Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

An Introduction to the Liquid State
An Introduction to the Liquid State

Author: Peter A. Egelstaff

Publisher: Oxford University Press on Demand

Published: 1994

Total Pages: 390

ISBN-13: 9780198517504

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This is a completely revised edition of a book originally published 25 years ago. While the general content, layout, and style of this edition follows that of the original, the second edition reflects the enormous expansion of theoretical and experimental research that has taken place overthe past quarter of a century. The book, now available in paperback, is an introductory rather than a specialist work aimed at first year-graduate students of physics and is accessible to those who have taken undergraduate courses in mathematics and statistical thermodynamics. Each chapter ends with a short set of referencesfor further reading, and exercises are provided for the reader. This volume covers the more basic parts of this vast topic, while preserving a balance between different areas. The author breaks the subject down by liquid state topic rather than by class of liquid, so that all classes of liquids fall under each topic. The author takes an atomic or molecularview of liquids, concentrating on the pair distribution and pair potential functions, illustrating how properties can be calculated from first principles and compared with experimental results. The experimental techniques used involve scattering both for equilibrium and dynamic measurements.

Physics of Molecular and Cellular Processes
Physics of Molecular and Cellular Processes

Author: Krastan B. Blagoev

Publisher: Springer Nature

Published: 2022-09-08

Total Pages: 265

ISBN-13: 3030986063

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This is a graduate-level introduction to quantitative concepts and methods in the science of living systems. It relies on a systems approach for understanding the physical principles operating in biology. Physical phenomena are treated at the appropriate spatio-temporal scale and phenomenological equations are used in order to reflect the system of interest. Biological details enter to the degree necessary for understanding specific processes, but in many cases the approach is not reductionist. This is in line with the approach taken by physics to many other complex systems. The book bridges the gap between graduate students’ general physics courses and research papers published in professional journals. It gives students the foundations needed for independent research in biological physics and for working in collaborations aimed at quantitative biology and biomedical research. Also included are modern mathematical and theoretical physics methods, giving the student a broad knowledge of tools that can shed light on the sophisticated mechanisms brought forth by evolution in biological systems. The content covers many aspects that have been the focus of active research over the past twenty years, reflecting the authors' experience as leading researchers and teachers in this field.

Fluctuation Theory of Solutions
Fluctuation Theory of Solutions

Author: Paul E. Smith

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 383

ISBN-13: 1439899231

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There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their co

Thermodynamics and Kinetics of Drug Binding
Thermodynamics and Kinetics of Drug Binding

Author: György Keserü

Publisher: John Wiley & Sons

Published: 2015-07-28

Total Pages: 360

ISBN-13: 3527673040

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This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug-receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real-life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors.