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Modeling Low Barrier Hydrogen Bonds And Solution Effects
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Book Synopsis Modeling Low-barrier Hydrogen Bonds and Solution Effects by : Kelly Lynne Theel
Download or read book Modeling Low-barrier Hydrogen Bonds and Solution Effects written by Kelly Lynne Theel and published by . This book was released on 2013 with total page 133 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the first project, we modeled low barrier hydrogen bond systems, which have a unique energy profile. Classification of a hydrogen bond as a low barrier hydrogen bond requires assignment of the experimental vibrational spectrum, as well as prediction of the zero point energy. We modeled these systems using a 2D potential energy surface that explored the symmetric and asymmetric stretch of the proton transit. The resulting predicted spectra and zero point energies helped classify three molecules as hydrogen bonds or low barrier hydrogen bonds.
Book Synopsis Computational Studies of Solvent Effects on Low-barrier Hydrogen Bonds by : Kelly M. Ventura
Download or read book Computational Studies of Solvent Effects on Low-barrier Hydrogen Bonds written by Kelly M. Ventura and published by . This book was released on 1999 with total page 92 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Treatments of Hydrogen Bonding by : Dušan Hadži
Download or read book Theoretical Treatments of Hydrogen Bonding written by Dušan Hadži and published by John Wiley & Sons. This book was released on 1997-12-29 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonding is crucial in many chemical and biochemical reactions, as well as in determining material properties. A good insight into the theoretical methods of treating hydrogen bonding is essential for those wishing to model its effects computationally in a wide range of fields involving hydrogen bonding, as well as those wishing to extract the maximal amount of information from experimental data. Theoretical Treatments of Hydrogen Bonding presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density functional theory and molecular orbital methods. Later chapters consider the dynamics of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. The book concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems. Theoretical Treatments of Hydrogen Bonding offers the reader a comprehensive view of the current theoretical approaches to hydrogen bonding. It is a valuable presentation of theoretical tools useful to those looking for the most appropriate approach for treating a particular problem involving hydrogen bonding.
Book Synopsis Computational and Experimental Exploration of Low Barrier Hydrogen Bonds and Transition State Models for Serine Esterase Enzymes by : Ronald Steven Sikorski
Download or read book Computational and Experimental Exploration of Low Barrier Hydrogen Bonds and Transition State Models for Serine Esterase Enzymes written by Ronald Steven Sikorski and published by . This book was released on 2000 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Isotope Effects In Chemistry and Biology by : Amnon Kohen
Download or read book Isotope Effects In Chemistry and Biology written by Amnon Kohen and published by CRC Press. This book was released on 2005-11-01 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Book Synopsis Computation of Solvent Effects on the Low-barrier Hydrogen Bond by : Amy Musselman
Download or read book Computation of Solvent Effects on the Low-barrier Hydrogen Bond written by Amy Musselman and published by . This book was released on 2001 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Hydrogen Bonding - New Insights by : Slawomir Grabowski
Download or read book Hydrogen Bonding - New Insights written by Slawomir Grabowski and published by Springer Science & Business Media. This book was released on 2006-10-07 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.
Book Synopsis Hydrogen Bonding in Biological Structures by : George A. Jeffrey
Download or read book Hydrogen Bonding in Biological Structures written by George A. Jeffrey and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 575 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonds are weak attractions, with a binding strength less than one-tenth that of a normal covalent bond. However, hydrogen bonds are of extraordinary importance; without them all wooden structures would collapse, cement would crumble, oceans would vaporize, and all living things would disintegrate into random dispersions of inert matter. Hydrogen Bonding in Biological Structures is informative and eminently usable. It is, in a sense, a Rosetta stone that unlocks a wealth of information from the language of crystallography and makes it accessible to all scientists. (From a book review of Kenneth M. Harmon, Science 1992)
Book Synopsis Why "Low-barrier" Hydrogen Bonds Should be Termed "Low-curvature" Hydrogen Bonds by : Gregory G. Eppard
Download or read book Why "Low-barrier" Hydrogen Bonds Should be Termed "Low-curvature" Hydrogen Bonds written by Gregory G. Eppard and published by . This book was released on 2002 with total page 38 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Nature of the Hydrogen Bond by : Gastone Gilli
Download or read book The Nature of the Hydrogen Bond written by Gastone Gilli and published by OUP Oxford. This book was released on 2009-06-25 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.
Book Synopsis Modern Physical Organic Chemistry by : Eric V. Anslyn
Download or read book Modern Physical Organic Chemistry written by Eric V. Anslyn and published by University Science Books. This book was released on 2006 with total page 1148 pages. Available in PDF, EPUB and Kindle. Book excerpt: In additionto covering thoroughly the core areas of physical organic chemistry -structure and mechanism - this book will escortthe practitioner of organic chemistry into a field that has been thoroughlyupdated.
Book Synopsis Towards a General Theory of Hydrogen Bonding by : Lynne Christine Eaton Remer
Download or read book Towards a General Theory of Hydrogen Bonding written by Lynne Christine Eaton Remer and published by . This book was released on 1999 with total page 74 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Spectroscopy and Computation of Hydrogen-BondedSystems by : Marek J. Wójcik
Download or read book Spectroscopy and Computation of Hydrogen-BondedSystems written by Marek J. Wójcik and published by John Wiley & Sons. This book was released on 2023-03-27 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Book Synopsis Modeling the Hydrogen Bond by : American Chemical Society. Meeting
Download or read book Modeling the Hydrogen Bond written by American Chemical Society. Meeting and published by . This book was released on 1994 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-14 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Book Synopsis Protein Simulations by : Valerie Daggett
Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Hydrogen Bond Networks by : Marie-Claire Bellisent-Funel
Download or read book Hydrogen Bond Networks written by Marie-Claire Bellisent-Funel and published by Springer. This book was released on 2014-03-14 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
