عنوان

Molecular Modeling and Dynamics of Bioinorganic Systems

(Number (ISBN

9401061742

(Number (ISBN

9401151717

(Number (ISBN

9789401061742

(Number (ISBN

9789401151719

Number

b595421

Title Proper

Molecular Modeling and Dynamics of Bioinorganic Systems

General Material Designation

[Book]

First Statement of Responsibility

edited by Lucia Banci, Peter Comba.

Place of Publication, Distribution, etc.

Dordrecht

Name of Publisher, Distributor, etc.

Springer Netherlands : Imprint : Springer

Date of Publication, Distribution, etc.

1997

Specific Material Designation and Extent of Item

(484 pages)

Series Title

NATO ASI Series, 3. High Technology,, 41.

Text of Note

1 Solution Structures of Proteins Containing Paramagnetic Metal Ions --; 2 Modeling of Structures and Molecular Properties of Transition Metal Compounds --; Toward Metalloprotein Modeling --; 3 Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes --; 4 A Novel Molecular Mechanics Strategy for Transition Metals Bound to Biological Molecules --; 5 Computational Analysis of Inorganic and Bio-Inorganic Nickel Complexes --; 6 Molecular Modeling of Platinum Complexes with Oligonucleotides: Methodological Lessons and Structural Insights --; 7 Metal Cations in Biological Systems: Modeling Metal Ions in lonophores and DNA --; 8 The Role of Ca2+ in the Binding of Carbohydrates to C-Type Lectins as Revealed by Molecular Mechanics and Molecular Dynamics Calculations --; 9 Molecular Dynamics Calculations on Metalloproteins --; 10 The Effective Crystal Field Methodolgy as Used to Incorporate Transition Metals Into Molecular Mechanics --; 11 Quantum Chemical Studies of Transition Metal Catalyzed Enzyme Reactions --; 12 Ab Initio and Desity Functional Theory Applied to Models for the Oxo Transfer Reaction of Dioxomolybdenum Enzymes --; 13 Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment --; 14 Semi-empirical MO Calculations on Enzyme Reaction Mechanisms --; 15 Normal Mode Analysis of Proteins to Interpret Resonant and Inelastic Scattering of? Quanta --; 16 Computer Simulations of the Action of Metalloenzymes --; 17 The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces --; 18 Molecular Dynamics Study of H93G Sperm Whale Deoxymyoglobin Mutants with Exogenous Proximal Ligands --; 19 The Role of Electrostatics at the Catalytic Metal Binding Site in Xylose Isomerase Action --; 20 Copper(II) and Zinc(lI) Complexes of Peptides as Models for Collagenase Inhibitors.

Text of Note

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.

Parallel Title

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

Bioinorganic chemistry.

Molecular dynamics.

Organometallic compounds -- Mathematical models.

edited by Lucia Banci, Peter Comba.

L Banci

Peter Comba

Electronic name

[Book]

Y