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Molecular Modeling and Dynamics of Bioinorganic Systems

  • Book
  • © 1997

Overview

Editors:
  1. Lucia Banci

    1. Department of Chemistry, University of Florence, Florence, Italy

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    You can also search for this editor in PubMed   Google Scholar

  2. Peter Comba

    1. Anorganisch-Chemisches Institut, Universität Heidelberg, Heidelberg, Germany

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: NATO Science Partnership Subseries: 3 (ASHT, volume 41)

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Table of contents (20 chapters)

  1. Front Matter

    Pages i-xiii
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  2. Solution Structures Of Proteins Containing Paramagnetic Metal Ions

    • Ivano Bertini, Antonio Rosato
    Pages 1-19

  3. Modeling of Structures and Molecular Properties of Transition Metal Compounds — Toward Metalloprotein Modeling

    • Peter Comba
    Pages 21-47

  4. Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes

    • Clark R. Landis, Timothy K. Firman, Thomas Cleveland, Daniel M. Root
    Pages 49-75

  5. A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules

    • Robert J. Deeth, Ian J. Munslow, Veronica J. Paget
    Pages 77-103

  6. Computational Analysis of Inorganic and Bioinorganic Nickel Complexes

    • Csilla Csiki, Karen M. Norenberg, Christina M. Shoemaker, Marc Zimmer
    Pages 105-129

  7. Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights

    • Miguel-Angel Elizondo-Riojas, Florence Gonnet, Pascale Auge-Barrere-Mazouat, Frederic Allain, Jacqueline Berges, Roger Attias et al.
    Pages 131-160

  8. Metal Cations in Biological Systems: Modeling Metal Ions in Ionophores and DNA

    • Peter Kollman
    Pages 161-166

  9. The Role of Ca2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations

    • Claus-Wilhelm Von Der Lieth
    Pages 167-190

  10. Molecular Dynamics Calculations on Metalloproteins

    • Lucia Banci, Giovanni Gori Savellini
    Pages 191-216

  11. The Effective Crystal Field Methodology as Used to Incorporate Transition Metals Into Molecular Mechanics

    • Andrei L. Tchougréeff
    Pages 217-232

  12. Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions

    • Per E. M. Siegbahn
    Pages 233-253

  13. Ab Initio and Density Functional Theory Applied to Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes

    • Snežana Zarić, Michael B. Hall
    Pages 255-277

  14. Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment

    • J. Li, P. Beroza, L. Noodleman, D. A. Case
    Pages 279-306

  15. Semi-Empirical Mo Calculations on Enzyme Reaction Mechanisms

    • Timothy Clark, Peter Gedeck, Harald Lanig, Gudrun Schürer
    Pages 307-317

  16. Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of γ Quanta

    • Ernst Walter Knapp, Bernd Melchers, Fritz Parak
    Pages 319-342

  17. Computer Simulations of the Action of Metalloenzymes

    • Arieh Warshel
    Pages 343-359

  18. The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces

    • Marilyn R. Gunner, Emil Alexov
    Pages 361-390

  19. Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands

    • Wiesław Nowak
    Pages 391-417

  20. The Role of Electrostatics at the Catalytic Metal Binding Site in Xylose Isomerase Action

    • B. Asbóth, Z. Böcskei, M. Fuxreiter, G. Náray-Szabó
    Pages 419-439
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Keywords

About this book

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions.
New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

Editors and Affiliations

  • Department of Chemistry, University of Florence, Florence, Italy

    Lucia Banci

  • Anorganisch-Chemisches Institut, Universität Heidelberg, Heidelberg, Germany

    Peter Comba

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