Research Catalog

Title

Molecular modeling and dynamics of bioinorganic systems / edited by Lucia Banci and Peter Comba.

Publication

Dordrecht ; Boston : Kluwer, c1997.

Items in the Library & Off-site

Details

Additional Authors

• Banci, L.
• Comba, Peter
• North Atlantic Treaty Organization. Scientific Affairs Division
• NATO Advanced Research Workshop on Molecular Modeling and Dynamics of Biological Molecules Containing Metal Ions (1997 : San Miniato, Italy)

Description

xiii, 470 p. : ill.; 25 cm.

Series Statement

NATO ASI series. Partnership sub-series 3, High technology ; vol. 41

Uniform Title

NATO ASI series. Partnership sub-series 3, High technology vol. 41.

Subject

• Models, Molecular
• Organometallic Compounds > chemistry
• Chemistry, Bioinorganic
• Bioinorganic chemistry
• Organometallic compounds > Mathematical models
• Molecular dynamics

Genre/Form

Congress

Note

• "Published in cooperation with NATO Scientific Affairs Division."
• "Proceedings of the NATO Advanced Research Workshop on Molecular Modeling and Dynamics of Biological Molecules Containing Metal Ions, San Miniato (Pisa) Italy, March 15-21, 1997"--T.p. verso.

Bibliography (note)

• Includes bibliographical references and index.

Processing Action (note)

• committed to retain

Contents

• Solution structures of proteins containing paramagnetic metal ions / Ivano Bertini -- Modeling of structures and molecular properties of transition metal compounds -- towards metalloprotein modeling / Peter Comba -- Extending molecular mechanics methods to the descriptions of transition metal complexes and bond-making and -breaking processes / Clark R. Landis -- A novel molecular mechanics strategy for transition metals bound to biological molecules / Robert J. Deeth -- Computational analysis of inorganic and bio-inorganic nickel complexes / Csilla Csiki -- Molecular modeling of platinum complexes with oligonucleotides: methodological lessons and structural insights / Miguel-Angel Elizondo-Riojas -- Metal cations in biological systems: modeling metal ions in ionophores and DNA / Peter Kollman -- 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 --^
• Molecular dynamics calculations on metalloproteins / Lucia Banci -- The effective crystal field methodology as used to incorporate transition metals into molecular mechanics / Andrei L. Tchougréff -- Quantum chemical studies of transition metal catalyzed enzyme reactions / Per E.M. Siegbahn -- Ab initio and density functional theory applied to models for the oxo transfer reaction of dioxomolybdenum enzymes / Snezana Zaric -- Quantum mechanical modeling of active sites in metalloproteins, electrostatic coupling to the protein/ solvent environment / J. Li -- Semi-empirical MO calculations on enzyme reaction mechanisms / Timothy Clark -- Normal mode analysis of proteins to interpret resonant and inelastic scattering of y quanta / Ernst Walter Knapp -- Computer simulations of the action of metalloenzymes / Arieh Warshel -- The role of the protein in modulating cofactor electrochemistry in proteins: the calculation of electrostatic forces / Marily R. Gunner --^
• Molecular dynamics study of H93G sperm whale deoxymyoglobin mutants with exogenous proximal ligands / Wieslaw Nowak -- The role of electrostatics at the catalytic metal binding site in xylose isomerase action / Asbóth Z. Böcskei -- Copper(II) and zinc(II) complexes of peptides as models for collagenase inhibitors / Katalin Várnagy.

ISBN

0792348249 (alk. paper)

LCCN

^^^97031748^

OCLC

• 37640425
• SCSB-10032474

Owning Institutions

Harvard Library