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Free Energy Calculations
This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.
New Algorithms for Macromolecular Simulation
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Parallel Science and Engineering Applications
Developed in the context of science and engineering applications, with each abstraction motivated by and further honed by specific application needs, Charm++ is a production-quality system that runs on almost all parallel computers available. Parallel Science and Engineering Applications: The Charm++ Approach surveys a diverse and scalable collecti
Statistical Thermodynamics and Stochastic Kinetics
Provides engineers with the knowledge they need to apply thermodynamics and solve engineering challenges at the molecular level.
Metalloproteins
Numerous essential biological functions involve metalloproteins; therefore, understanding metalloproteins and how to manipulate them is significant in the biological and medical fields. An examination of current research, Metalloproteins: Theory, Calculations, and Experiments explores the interplay between theory and experiment, detailing the role
Biophysical Analysis of Membrane Proteins
Meeting the need for a book on developing and using new methods to investigate membrane proteins, this is the first of its kind to present the full range of novel techniques in one resource. Top researchers from around the world focus on the physical principles exploited in the different techniques, and provide examples of how these can bring about important new insights. Following an introduction, further sections discuss structural approaches, molecular interaction and large assemblies, dynamics and spectroscopies, finishing off with an exploration of structure-function relationships in whole cells.
Molecular Networking
The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science. Applying a data analytics approach to molecular systems, we show how individual (molecular) features and interactions between molecules, or "communication" processes, allow for the prediction of properties and collective behavior of molecular systems - just as polling and social networking shed light on the behavior of social groups. Applications to systems at the cutting-edge of research for biological, environmental, and energy applications are also presented. Key features: Draws on a data analytics approach of molecular systems. Covers hot topics such as artificial intelligence and machine learning of molecular trends. Contains applications to systems at the cutting-edge of research for biological, environmental and energy applications. Discusses molecular simulation and links with other important, emerging techniques and trends in computational sciences and society. Authors have a well-established track record and reputation in the field.
Handbook of Materials Modeling
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by a...
Nitroxides
Nitroxide (aminoxyl) radicals became the start point for one of the most interesting and rapidly developing areas of modern chemical physics with valuable applications to biophysics, molecular biology, polymer sciences and medicine. This book, consisting of 15 chapters gathered in 3 sections, written by authors actively involved in the area of spin label/probe technique. The authors describe in detail some novel trends and analyze new approaches of practical applications of nitroxide radicals. The book, recommended by the Governing Council of N. Semenov International Center of Chemical Physics, Moscow, will be of help to many scientists: chemists, physical chemists, biophysicists, biologists, physicians and other experts in a variety of disciplines, in which spin labels and probes are used, as well as to students and PhD students. It may be also suitable for teaching, and may help to promote the progress in natural sciences.
Inorganic Chemical Biology
Understanding, identifying and influencing the biological systems are the primary objectives of chemical biology. From this perspective, metal complexes have always been of great assistance to chemical biologists, for example, in structural identification and purification of essential biomolecules, for visualizing cellular organelles or to inhibit specific enzymes. This inorganic side of chemical biology, which continues to receive considerable attention, is referred to as inorganic chemical biology. Inorganic Chemical Biology: Principles, Techniques and Applications provides a comprehensive overview of the current and emerging role of metal complexes in chemical biology. Throughout all of t...
