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Biomolecular Structure and Dynamics

Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.
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Table of Contents

Preface. Part I: Modeling and Computer Simulations. The Physical Chemistry of Specific Recognition; J. Janin. Approaches to Protein-Ligand Binding from Computer Simulations; W.L. Jorgensen, et al. Dynamics of Biomolecules: Simulation Versus X-Ray and Far-Infrared Experiments; S. Hery, et al. Semiempirical and ab initio Modeling of Chemical Processes: From Aqueous Solution to Enzymes; R.P. Muller, et al. Professional Gambling; R. Rodriguez, G. Vriend. Molecular Modeling of Globular Proteins: Strategy ID 3D: Secondary Structures and Epitopes; A.J.P. Alix. Physicochemical Properties in Vacuo and in Solution of Some Molecules with Biological Significance from Density Functional Computations; T. Marino, et al. GMMX Conformation Searching and Prediction of MNR Proton-Proton Coupling Constants; F.L. Tobiason, G. Vergoten. Part II: Proteins and Lipids. Biomolecular Structure and Dynamics: Recent Experimental and Theoretical Advances; R. Kaptein, et al. What Drives Associations of alpha-Helical Peptides in Membrane Domains of Proteins? Role of Hydrophobic Interactions; R.G. Efremov, G. Vergoten. Infrared Spectroscopic Studies of Membrane Lipids; J.L.R. Arrondo, F.M. Goni. Time-Resolved Infrared Spectroscopy of Biomolecules; H. Georg, et al. UV Resonance Raman Determination of alpha-Helix Melting During the Acid Denaturation of Myoglobin; S.A. Asher, Zhenhuan Chi. Part III: Nucleic Acid. The Use of Fourier Transform Infrared (FT-IR) Spectroscopy in the Structural Analysis of Nucleic Acids; T. Theophanides, J. Anastassopoulou. Geometries and Stabilities of G.GC, T.AT, A.AT and C.GC Nucleic Acid Base Triplets; T. Marino, et al. Vibrational Circular Dichroism of Nucleic Acids: Survey ofTechniques, Theoretical Background and Example Applications; T.A. Keiderling. Subject/Author Index.

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