Biomolecular Stereodynamics


Book Description




Stereodynamics of Molecular Systems


Book Description

Stereodynamics of Molecular Systems covers the proceedings of a symposium held at the State University of New York at Albany, on 23-24 April 1979. The book focuses on the stereodynamics of molecules and ions and nucleic acid structure. The contributions tackle spectroscopy, crystallography, perturbations, and electron-transfer reactions. The selection first offers information on nuclear magnetic resonance spectroscopy chemical shifts, coupling constants, and molecular geometry, including chemical shifts, bond coupling constants, and constitutional features of nucleic acids. The book then takes a look at nuclear magnetic resonance spectroscopy stereodynamics of small molecules; nuclear magnetic resonance spectroscopy solution dynamics of polymer chains; and single crystal crystallography. The publication evaluates the steric effects on electron-transfer reactions of sulfonamides; effects of isotopic perturbation on NMR spectra; and conformational mobility of the backbone of cyclic tripeptides. The book also discusses accessible surface areas of nucleic acids and their relation to folding, conformational transition, and protein recognition. Topics include polarity of exposed atoms, surface of DNA double helices, transfer RNA, and calculation of “static“ accessible surface area. The selection is a dependable reference for readers interested in the stereodynamics of molecules and ions and nucleic acid structure.







Current Catalog


Book Description

First multi-year cumulation covers six years: 1965-70.




Computation of Biomolecular Structures


Book Description

Computational techniques have become an indispensable part of Molecular Biology, Biochemistry, and Molecular Design. In conjunction with refined experimental methods and powerful hardware, they enable us to analyze and visualize biomolecular structures, simulate their motions and to a variable degree understand their physicochemical properties and function. In addition, they provide essentially the only way to analyze and correlate the astronomical amounts of experimental sequence and structural data accumulating in international databases. We have good reasons to believe that further advances in this area will eventually enable us to predict with sufficient accuracy many structural and functional properties of fairly large biomolecules, given their sequence and specified environmental conditions. However, it is also important to realize that in achieving this goal, we encounter several serious problems of conceptual and methodological nature, the solution of which requires new approaches and algorithms. For example, we need better force fields, more efficient optimization routines, an adequate description of electrostatics and hydration, reliable methods to compute free energies, and ways to extent the length of molecular dynamics simulations by several orders of magnitude.







Annual Report


Book Description







Molecular Modeling and Simulation


Book Description

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text




Structure Correlation


Book Description

This book leaves the conventional view of chemical structures far behind: it demonstrates how a wealth of valuable, but hitherto unused information can be extracted from available structural data. For example, a single structure determination does not reveal much about a reaction pathway, but a sufficiently large number of comparable structures does. Finding the 'right' question is as important as is the intelligent use of crystallographic databases. Contributions by F.H. Allen, T.L. Blundell, I.D. Brown, H.B. Bürgi, J.D. Dunitz, L. Leiserowitz and others, authoritatively discuss the structure correlation method as well as illustrative results in detail, covering such apparently unrelated subjects as * Bond strength relations in soldis * Crystal structure prediction * Reaction pathways of organic molecules * Ligand/receptor interactions and enzyme mechanisms This book will be useful to the academic and industrial reader alike. It offers both fundamental aspects and diverse applications of what will surely become a powerful branch of structural chemistry.