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.
The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2].
Our understanding of the quantitative aspects of free radical chemistry and the involvement of radicals in such areas as biology, medicine, the environment, etc.
Per-Olov Lowdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology.
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon.
Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics.
Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area.
Physical techniques such as X-ray crystallography, IR spectroscopy and solution-phase NMR spectroscopy have played key roles in the development of supramolecular chemistry.
The subject of this book is connected with a new direction in mathematics, which has been actively developed over the last few years, namely the field of polynomial computer algebra, which lies at the intersection point of algebra, mathematical analysis and programming.
For chemists, biochemists, physicists and materials scientists, pressure as an experimental variable represents a tool that provides unique information about the microscopic properties of the materials being studied.
A summary of all the most important aspects of supramolecular science, from molecular recognition in chemical and biological systems to supramolecular devices, materials and catalysis.
One of the characteristics of modern algebra is the development of new tools and concepts for exploring classes of algebraic systems, whereas the research on individual algebraic systems (e.
This volume contains the proceedings of the Workshop on Com- bustion, sponsored by the Institute for Computer Applications in Science and Engineering (ICASE) and the NASA Langley Research Center (LaRC).
In the present book the reader will find a review of methods for constructing a certain class of asymptotic solutions, which we call self-stabilizing solutions.
Two Symposia on speciation in insects held at the Fourteenth International Congress of Entomology (Canberra, Australia, August 22-30, 1972) are included in this volume.
The Sixth International Conference on Miniaturized Chemical and Biochemical Analysis Systems, known as /JTAS2002, will be fully dedicated to the latest scientific and technological developments in the field of miniaturized devices and systems for realizing not only chemical and biochemical analysis but also synthesis.
The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules.
The Sixth International Conference on Miniaturized Chemical and Biochemical Analysis Systems, known as IlTAS2002, will be fully dedicated to the latest scientific and technological developments in the field of miniaturized devices and systems for realizing not only chemical and biochemical analysis but also synthesis.
A compendium representing the current state of the art in the modelling, simulation and physics of the interaction of hydrogen and helium with plasma facing materials in fusion reactors.
As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas.
This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine.
This contributed volume summarizes recent theoretical developments in plasmonics and its applications in physics, chemistry, materials science, engineering, and medicine.
Chemistry: The Key to our Sustainable Future is a collection of selected contributed papers by participants of the International Conference on Pure and Applied Chemistry (ICPAC 2012) on the theme of "e;Chemistry: The Key for our Future"e; held in Mauritius in July 2012.
The science and technology relating to nanostructures continues to receive significant attention for its applications to various fields including microelectronics, nanophotonics, and biotechnology.
Topological Modelling of Nanostructures and Extended Systems completes and expands upon the previously published title within this series: The Mathematics and Topology of Fullerenes (Vol.
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations.
A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods.
Practical applications of soft-matter dynamics are of vital importance in material science, chemical engineering, biophysics and biotechnology, food processing, plastic industry, micro- and nano-system technology, and other technologies based on non-crystalline and non-glassy materials.
This compelling reevaluation of the relationship between logic and knowledge affirms the key role that the notion of judgement must play in such a review.
Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kanazawa, Japan, from September 11th to 17th, 2011.
Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems.
"e;Carbon Bonding and Structures: Advances in Physics and Chemistry"e; features detailed reviews which describe the latest advances in the modeling and characterization of fundamental carbon based materials and recently designed carbon composites.
Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010.
