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Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
This book offers concise information on the properties of polymeric materials, particularly those most relevant to physical chemistry and chemical physics. Extensive updates and revisions to each chapter include eleven new chapters on novel polymeric structures, reinforcing phases in polymers, and experiments on single polymer chains. The study of complex materials is highly interdisciplinary, and new findings are scattered among a large selection of scientific and engineering journals. This book brings together data from experts in the different disciplines contributing to the rapidly growing area of polymers and complex materials.
The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
Phosphorus-Nitrogen Compounds: Cyclic, Linear, and High Polymeric Systems concerns itself with the chemistry of compounds containing alternating phosphorus - nitrogen atoms in the skeleton. The monograph aims to be an introduction to phosphorus-nitrogen chemistry, a review of advances in the field, and reference work. The text is divided into three parts. Part I covers the introduction, historical background, and nomenclature of phosphorus-nitrogen compounds and the theories in bonding and structure of phosphazenes and phosphazanes. Part II deals with reactions such as the synthesis of the phosphorus-nitrogen skeleton, hydrolysis of phosphazenes and phosphazanes, and the aminolysis of halophosphazenes. Part III discusses polymer chemistry and includes topics such as polymerization, depolymerization, and phosphazene polymers. The book is recommended for students and practitioners in the field of chemistry, especially those concerned with phosphorus nitrogen compounds and polymeric systems.
Printed Edition of the Special Issue Published in Entropy
The molecular basis of life has been a rapidly growing field of science. There is perhaps no other field where such diverse profiles of scientists, ranging from applied mathematicians and theoretical physicists to experimental biologists and medical doctors (physicians), are compelled to communicate and even to col laborate. This diversity makes the exchange of information richer but at the same time more cumbersome. One way to facilitate the exchange of information and to overcome the barriers between the different languages used by physicists, chemists and biologists is to organize a meeting on a subject of common interest. A par ticularly suitable form of such a meeting for younger scientists is a school at an undergraduate or postgraduate level. This volume contains a collection of lectures presented at the International Summer School in Biophysics, held under the title "Supramolecular Structure and Function" in Dubrovnik, Yugoslavia, in September 1981. The topics discussed at the school were inter- and intramolecular interactions in biological systems, and structure, organization and function of biological macromole cules and supramolecular structures. Although not all the lectures could be prepared in a written form on time for publication, we hope that the present volume contains valuable up-to-date infor mation on various aspects of the molecular basis of life. We wish to express our gratitude to the eminent authors and to state that, having received so much valuable assistance from them, we as editors can only attach our names to apologies for any erro~s that may remain.