This work establishes linear-scaling density-functional theory (DFT) as a powerful tool for understanding enzyme catalysis, one that can complement quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics simulations. The thesis reviews benchmark studies demonstrating techniques capable of simulating entire enzymes at the ab initio quantum-mechanical level of accuracy. DFT has transformed the physical sciences by allowing researchers to perform parameter-free quantum-mechanical...

Everything you wanted to know about physics, biology, and the world at large becomes straightforward once you understand the life-organizing principle. Author E.M. Elsheikh, a mathematician and longtime professor, examines what the principle tells us about nature and life in this academic work. He proves that the secrets of our world reside in the quantum information contained in our DNA and genome.Discover the inner workings of life, and develop a better understanding of a maximum...

In this monograph, the importance of fluctuations for biological reactions is discussed from various points of view. Understanding the biological reactions at the molecular level is one of the major targets in many scientific fields, including not only basic biology but also physics, physical chemistry, and medical science. One of the key factors in the process is “fluctuation”. Thermal energy causes biological molecules to be in constant fluctuation even while they are carrying out their ...

This pioneering graduate textbook provides readers with the concepts and practical tools required to understand the maximum entropy principle, and apply it to an understanding of ecological patterns. Rather than building and combining mechanistic models of ecosystems, the approach is grounded in information theory and the logic of inference. Paralleling the derivation of thermodynamics from the maximum entropy principle, the state variable theory of ecology developed in this book predicts ...

With contributions from a team of leading experts, this volume provides a comprehensive survey of recent achievements in our scientific understanding of evolution. The questions it asks concern the beginnings of the universe, the origin of life and the chances of its arising at all, the role of contingency, and the search for universal features in the plethora of evolutionary phenomena. Rather than oversimplified or premature answers, the chapters provide a clear picture of how these essen...

This book has developed over the past fifteen years from a modern course on stochastic chemical kinetics for graduate students in physics, chemistry and biology. The first part presents a systematic collection of the mathematical background material needed to understand probability, statistics, and stochastic processes as a prerequisite for the increasingly challenging practical applications in chemistry and the life sciences examined in the second part.Recent advances in the devel...

This newly revised and updated edition of Radiation Biophysics provides an in-depth description of the physics and chemistry of radiation and its effects on biological systems. Coverage begins with fundamental concepts of the physics of radiation and radioactivity, then progresses through the chemistry and biology of the interaction of radiation with living systems. The Second Edition of this highly praised text includes major revisions which reflect the rapid advances in the field. New ma...

This is the textbook and reference resource that instructors, students, and researchers in biomedical optics have been waiting for. Comprehensive and up to date, it covers a broad range of areas in biomedical optics, from light interactions at the single-photon and single-biomolecule levels, to the diffusion regime of light propagation in tissue. Subjects covered include spectroscopic techniques (fluorescence, Raman, infrared, near-infrared, and elastic scattering), imaging techniques (dif...

This thesis uses a systems-level approach to study the cellular metabolism, unveiling new mechanisms and responses that were impossible to reach with traditional reductionists procedures.The results reported here have a potential application in areas like metabolic engineering and disease treatment. They could also be used in determining the accuracy of the gene essentiality of new genome-scale reconstructions.Different methods and techniques, within the contexts of Systems...

This book provides an outline of theoretical concepts and their experimental verification in studies of self-organization phenomena in chemical systems, as they emerged in the mid-20th century and have evolved since. Presenting essays on selected topics, it was prepared by authors who have made profound contributions to the field.Traditionally, physical chemistry has been concerned with interactions between atoms and molecules that produce a variety of equilibrium structures - or t...

This monograph is the first easy-to-read-and-understand book on prion proteins' molecular dynamics (MD) simulations and on prions' molecular modelling (MM) constructions. It enables researchers to see what is crucial to the conformational change from normal cellular prion protein (PrPC) to diseased infectious prions (PrPSc), using MD and MM techniques. As we all know, prion diseases, caused by the body's own proteins, are invariably fatal and highly infectious neurodegenerative diseases ef...

In recent years the importance of adjuvants for optimising the activity of agrochemicals has become increasingly recognized. This book is aimed at accumulating the current knowledge of the interactions between adjuvants, agrochemicals and target organisms. It provides results, and ideas for future research and defines new methodological, biomechanistic and systematic approaches which can be implemented to streamline research and development of formulations and adjuvant/active ingredient co...