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Author: Marie-Claire Bellisent-Funel Publisher: Springer ISBN: 9789401583336 Category : Science Languages : en Pages : 558
Book Description
The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.
Author: Marie-Claire Bellisent-Funel Publisher: Springer ISBN: 9789401583336 Category : Science Languages : en Pages : 558
Book Description
The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.
Author: M.C. Bellissent-Funel Publisher: Springer Science & Business Media ISBN: 9401583323 Category : Science Languages : en Pages : 564
Book Description
The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.
Author: Jerzy Leszczynski Publisher: Springer Science & Business Media ISBN: 9400709234 Category : Science Languages : en Pages : 550
Book Description
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Author: Ilan Samish Publisher: Humana ISBN: 9781493966356 Category : Science Languages : en Pages : 0
Book Description
The aim this volume is to present the methods, challenges, software, and applications of this widespread and yet still evolving and maturing field. Computational Protein Design, the first book with this title, guides readers through computational protein design approaches, software and tailored solutions to specific case-study targets. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Computational Protein Design aims to ensure successful results in the further study of this vital field.
Author: Yves Marechal Publisher: Elsevier ISBN: 0080469299 Category : Science Languages : en Pages : 333
Book Description
The Hydrogen Bond and the Water Molecule offers a synthesis of what is known and currently being researched on the topic of hydrogen bonds and water molecules. The most simple water molecular, H2O, is a fascinating but poorly understood molecule. Its unique ability to attract an exceptionally large number of hydrogen bonds induces the formation of a dense "hydrogen bond network" that has the potential to modify the properties of the surrounding molecules and their reactivities. The crucial role that water molecules play is described in this book. The author begins by providing an overview of the thermodynamical and structural properties of H-bonds before examining their much less known dynamical properties, which makes them appear as centres of reactivity. Methods used to observe these components are also reviewed. In the second part of the book the role played by the dense H-bond network developed by H2O molecules is examined. First in ice, where it has important atmospheric consequences, then in liquid water, and finally in macromolecules where it sheds some original light on the fundamental question "How is it that without water and hydrogen bonds life would not exist?". This book will be of interest to researchers in the fields of physics, chemistry, biochemistry and molecular biology. It can also serve as a teaching aid for students attending course in chemical physics, chemistry or molecular biology. Engineers involved the water industry would benefit from reading this book, as would scientists working in pharmaceutics, cosmetics and materials. * overview of what is known and being researched on the topic of hydrogen bonds and water molecules * reviews methods used to observe interactions between water molecules and hydrogen bonds * examines role of H-bond network developed by H2O molecules
Author: Nobuo Niimura Publisher: Oxford University Press ISBN: 0199578869 Category : Science Languages : en Pages : 250
Book Description
One of the first books dedicated to the emerging field of neutron protein crystallography (NPC). It covers all of the practical aspects of NPC and demonstrates how NPC can explore protein features such as hydrogen bonds, protonation and deprotonation of amino acid residues, and hydration structures.
Author: Steve Scheiner Publisher: Oxford University Press, USA ISBN: 019509011X Category : Science Languages : en Pages : 396
Book Description
Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyze the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.
Author: Gautam R. Desiraju Publisher: International Union of Crystal ISBN: 9780198509707 Category : Hydrogen bonding Languages : en Pages : 530
Book Description
The weak or non-conventional hydrogen bond has been subject of intense scrutiny over recent years in several fields, in particular in structural chemistry, structural biology, and also in the pharmaceutical sciences. There is today a large body of experimental and theoretical evidenceconfirming that hydrogen bonds like C-H...O, N-H...pi, C-H...pi and even bonds like O-H...metal play distinctive roles in molecular recognition, guiding molecular association, and in determining molecular and supramolecular architectures. The relevant compound classes include organometalliccomplexes, organic and bio-organic systems, and also DNA and proteins. The book provides a comprehensive assessment of this interaction type, and is of interest to all those interested in structural and supramolecular science, including fields as crystal engineering and drug design.
Author: Marie-Claire Bellisent-Funel
Author: Marie-Claire Bellisent-Funel
Author: M.C. Bellissent-Funel
Author: Jerzy Leszczynski
Author: Ilan Samish
Author: Yves Marechal
Author: Nobuo Niimura
Author: Steve Scheiner
Author: Gautam R. Desiraju
Author: Honey Jain
Author: Springer