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Biomolecular Structure and Dynamics

  • Book
  • © 1997

Overview

Editors:
  1. Gérard Vergoten

    1. CRESIMM, Lille, Villeneuve d’Ascq, France
      Department of Chemistry, University of Science and Technology, Lille, Villeneuve d’Ascq, France

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    You can also search for this editor in PubMed   Google Scholar

  2. Theophile Theophanides

    1. Chemical Engineering Department, National Technical University of Athens, Zografou, Athens, Greece

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: NATO Science Series E: (NSSE, volume 342)

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Table of contents (16 chapters)

  1. Front Matter

    Pages i-ix
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  2. Modeling and Computer Simulations

    1. Front Matter

      Pages 1-1
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    2. The Physical Chemistry of Specific Recognition

      • J. Janin
      Pages 3-19

    3. Approaches to Protein-Ligand Binding from Computer Simulations

      • William L. Jorgensen, Erin M. Duffy, Jonathan W. Essex, Daniel L. Severance, James F. Blake, Deborah K. Jones-Hertzog et al.
      Pages 21-34

    4. Dynamics of Biomolecules : Simulation Versus X-Ray and Far-Infrared Experiments

      • S. Hery, M. Souaille, J. C. Smith
      Pages 35-46

    5. Semiempirical and Ab Initio Modeling of Chemical Processes

      • Richard P. Muller, Jan Florián, Arieh Warshel
      Pages 47-77

    6. Professional Gambling

      • Rolando Rodriguez, Gerrit Vriend
      Pages 79-119

    7. Molecular Modeling of Globular Proteins : Strategy 1D ⇒ 3D: Secondary Structures and Epitopes

      • Alain J. P. Alix
      Pages 121-150

    8. Physicochemical Properties in Vacuo and in Solution of Some Molecules with Biological Significance from Density Functional Computations

      • T. Marino, T. Mineva, N. Russo, M. Toscano
      Pages 151-178

    9. GMMX Conformation Searching and Prediction of NMR Proton-Proton Coupling Constants

      • Fred L. Tobiason, Gérard Vergoten
      Pages 179-186

  3. Proteins and Lipids

    1. Front Matter

      Pages 187-187
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    2. Biomolecular Structure and Dynamics: Recent Experimental and Theoretical Advances

      • R. Kaptein, A. M. J. J. Bonvin, R. Boelens
      Pages 189-209

    3. What Drives Association of α-Helical Peptides in Membrane Domains of Proteins? Role of Hydrophobic Interactions

      • R. G. Efremov, G. Vergoten
      Pages 211-228

    4. Infrared Spectroscopic Studies of Membrane Lipids

      • José Luis R. Arrondo, Félix M. Goñi
      Pages 229-242

    5. Time-Resolved Infrared Spectroscopy of Biomolecules

      • H. Georg, K. Hauser, C. Rödig, O. Weidlich, F. Siebert
      Pages 243-261

    6. UV Resonance Raman Determination of α-Helix Melting During the Acid Denaturation of Myoglobin

      • Sanford A. Asher, Zhenhuan Chi
      Pages 263-270

  4. Nucleic Acids

    1. Front Matter

      Pages 271-271
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    2. The Use of Fourier Transform Infrared (FT-IR) Spectroscopy in the Structural Analysis of Nucleic Acids

      • T. Theophanides, J. Anastassopoulou
      Pages 273-284

    3. Geometries and Stabilities of G·GC, T·AT, A·AT an C·GC Nucleic Acid Base Triplets

      • Tiziana Marino, Nino Russo, Anna Sarubbo, Marirosa Toscano
      Pages 285-297

    4. Vibrational Circular Dichroism of Nucleic Acids

      • Timothy A. Keiderling
      Pages 299-317
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Keywords

About this book

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.

Editors and Affiliations

  • CRESIMM, Lille, Villeneuve d’Ascq, France

    Gérard Vergoten

  • Department of Chemistry, University of Science and Technology, Lille, Villeneuve d’Ascq, France

    Gérard Vergoten

  • Chemical Engineering Department, National Technical University of Athens, Zografou, Athens, Greece

    Theophile Theophanides

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