This textbook originated from the course 'Simulation, Modeling, and Computations in Biophysics' that I have taught at the University of Chicago since 2011. The students typically came from a wide range of backgrounds, including biology, physics, chemistry, biochemistry, and mathematics, and the course was intentionally adapted for senior undergraduate students and graduate students. This is not a highly technical book dedicated to specialists. The objective is to provide a broad survey from the physical description of a complex molecular system at the most fundamental level, to the type of phenomenological models commonly used to represent the function of large biological macromolecular machines.The key conceptual elements serving as building blocks in the formulation of different levels of approximations are introduced along the way, aiming to clarify as much as possible how they are interrelated. The only assumption is a basic familiarity with simple mathematics (calculus and integrals, ordinary differential equations, matrix linear algebra, and Fourier-Laplace transforms).

Meeting the long-felt need for in-depth information on one of the most advanced material characterization methods, a top team of editors and authors from highly prestigious facilities and institutions covers a range of synchrotron techniques that have proven useful for materials research. Following an introduction to synchrotron radiation and its sources, the second part goes on to describe the various techniques that benefit from this especially bright light, including X-ray absorption, diffraction, scattering, imaging, and lithography. The thrid and final part provides an overview of the applications of synchrotron radiation in materials science. bridging the gap between specialists in synchrotron research and material scientists, this is a unique and indispensable resource for academic and industrial researchers alike.

This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts.

In this book we explore new approaches to understanding the physical and chemical properties of emergent complex functional materials, revealing a close relationship between their structures and properties at the molecular level. The primary focus of this book is on the ability to synthesize materials with a controlled chemical composition, a crystallographic structure, and a well-defined morphology. Special attention is also given to the interplay of theory, simulation and experimental results, in order to interconnect theoretical knowledge and experimental approaches, which can reveal new scientific and technological directions in several fields, expanding the versatility to yield a variety of new complex materials with desirable applications and functions. Some of the challenges and opportunities in this field are also discussed, targeting the development of new emergent complex functional materials with tailored properties to solve problems related to renewable energy, health, and environmental sustainability. A more fundamental understanding of the physical and chemical properties of new emergent complex functional materials is essential to achieving more substantial progress in a number of technological fields. With this goal in mind, the editors invited acknowledged specialists to contribute chapters covering a broad range of disciplines.

In Silico Chemistry and Biology: Current and Future Prospects provides a compact overview on recent advances in this highly dynamic branch of chemistry. Various methods of protein modelling and computer-assisted drug design are presented, including fragment- and ligand-based approaches. Many successful practical applications of these techniques are demonstrated. The authors also look to the future and describe the main challenges of the field.

Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. - Presents computational theory alongside case studies to help readers understand the use of simulation in practice - Includes extensive examples of different types of simulation methods and approaches to result analysis - Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems