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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
Exascale Scientific Applications
Describes practical programming approaches for scientific applications on exascale computer systems Presents strategies to make applications performance portable Provides specific solutions employed in current application porting and development Illustrates domain science software development strategies based on projected trends in supercomputing technology and architectures Includes contributions from leading experts involved in the development and porting of scientific codes for current and future high performance computing resources
Statistical Thermodynamics and Stochastic Kinetics
Provides engineers with the knowledge they need to apply thermodynamics and solve engineering challenges at the molecular level.
Contemporary High Performance Computing
Contemporary High Performance Computing: From Petascale toward Exascale focuses on the ecosystems surrounding the world’s leading centers for high performance computing (HPC). It covers many of the important factors involved in each ecosystem: computer architectures, software, applications, facilities, and sponsors. The first part of the book examines significant trends in HPC systems, including computer architectures, applications, performance, and software. It discusses the growth from terascale to petascale computing and the influence of the TOP500 and Green500 lists. The second part of the book provides a comprehensive overview of 18 HPC ecosystems from around the world. Each chapter i...
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...
