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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.
A valuable tool for individuals using correlation spectroscopy and those that want to start using this technique. Noda is known as the founder of this technique, and together with Ozaki, they are the two biggest names in the area First book on 2D vibrational and optical spectroscopy - single source of information, pulling together literature papers and reveiws Growing number of applications of this methodology - book now needed for people thinking of using this technique Limitations and benefits discussed and comparisons made with 2D NMR Discusses 20 optical and vibrational spectroscopy (IR, Raman, UV, Visible)
This book embraces all physiochemical aspects of the structure and molecular dynamics of water, focusing on its role in biological objects, e.g. living cells and tissue, and in the formation of functionally active structures of biological molecules and their ensembles. Water is the single most abundant chemical found in all living things. It offers a detailed look into the latest modern physical methods for studying the molecular structure and dynamics of the water and provides a critical analysis of the existing literature data on the properties of water in biological objects. Water as a chemical reagent and as a medium for the formation of conditions for enzymatic catalysis is a core focus of this book. Although well suited for active researchers, the book as a whole, as well as each chapter on its own, can be used as fundamental reference material for graduate and undergraduate students throughout chemistry, physics, biophysics and biomedicine.
The advent of laser-based sources of ultrafast infrared pulses has extended the study of very fast molecular dynamics to the observation of processes manifested through their effects on the vibrations of molecules. In addition, non-linear infrared spectroscopic techniques make it possible to examine intra- and intermolecular interactions and how such interactions evolve on very fast time scales, but also in some instances on very slow time scales. Ultrafast Infrared Vibrational Spectroscopy is an advanced overview of the field of ultrafast infrared vibrational spectroscopy based on the scientific research of the leading figures in the field. The book discusses experimental and theoretical topics reflecting the latest accomplishments and understanding of ultrafast infrared vibrational spectroscopy. Each chapter provides background, details of methods, and explication of a topic of current research interest. Experimental and theoretical studies cover topics as diverse as the dynamics of water and the dynamics and structure of biological molecules. Methods covered include vibrational echo chemical exchange spectroscopy, IR-Raman spectroscopy, time resolved sum frequency generation, and 2D IR spectroscopy. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results. It will serve as an excellent resource for those new to the field, experts in the field, and individuals who want to gain an understanding of particular methods and research topics.
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information—for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity—FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader’s convenience.
Two-Dimensional Optical Spectroscopy discusses the principles and applications of newly emerging two-dimensional vibrational and optical spectroscopy techniques. It provides a detailed account of basic theory required for an understanding of two-dimensional vibrational and electronic spectroscopy. It also bridges the gap between the formal developm
Availability of advanced computational technology has fundamentally altered the investigative paradigm in the field of biomechanics. Armed with sophisticated computational tools, researchers are seeking answers to fundamental questions by exploring complex biomechanical phenomena at the molecular, cellular, tissue and organ levels. The computational armamentarium includes such diverse tools as the ab initio quantum mechanical and molecular dynamics methods at the atomistic scales and the finite element, boundary element, meshfree as well as immersed boundary and lattice-Boltzmann methods at the continuum scales. Multiscale methods that link various scales are also being developed. While most applications require forward analysis, e.g., finding deformations and stresses as a result of loading, others involve determination of constitutive parameters based on tissue imaging and inverse analysis. This book provides a glimpse of the diverse and important roles that modern computational technology is playing in various areas of biomechanics including biofluids and mass transfer, cardiovascular mechanics, musculoskeletal mechanics, soft tissue mechanics, and biomolecular mechanics.
In the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques. Mainly known as an analytical tool useful for sample characterization and content quantification, NIR spectroscopy is essential in various other fields, e.g. NIR imaging techniques in biophotonics, medical applications or used for characterization of food products. Its contribution in basic science and physical chemistry should be noted as well, e.g. in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation, creating prospects for the spread of NIR spectrometers at a consumer level in the form of smartphone attachments—a breakthrough not yet accomplished by any other analytical technique. A growing diversity in the related methods and applications has led to a dispersion of these contributions among disparate scientific communities. The aim of this Special Issue was to bring together the communities that may perceive NIR spectroscopy from different perspectives. It resulted in 30 contributions presenting the latest advances in the methodologies essential in near-infrared spectroscopy in a variety of applications.
2D infrared (IR) spectroscopy is a cutting-edge technique, with applications in subjects as diverse as the energy sciences, biophysics and physical chemistry. This book introduces the essential concepts of 2D IR spectroscopy step-by-step to build an intuitive and in-depth understanding of the method. This unique book introduces the mathematical formalism in a simple manner, examines the design considerations for implementing the methods in the laboratory, and contains working computer code to simulate 2D IR spectra and exercises to illustrate involved concepts. Readers will learn how to accurately interpret 2D IR spectra, design their own spectrometer and invent their own pulse sequences. It is an excellent starting point for graduate students and researchers new to this exciting field. Computer codes and answers to the exercises can be downloaded from the authors' website, available at www.cambridge.org/9781107000056.