عنوان

Molecular Modeling and Dynamics of Bioinorganic Systems

شابک

9401061742

شابک

9401151717

شابک

9789401061742

شابک

9789401151719

شماره

b595421

عنوان اصلي

Molecular Modeling and Dynamics of Bioinorganic Systems

نام عام مواد

[Book]

نام نخستين پديدآور

edited by Lucia Banci, Peter Comba.

محل نشرو پخش و غیره

Dordrecht

نام ناشر، پخش کننده و غيره

Springer Netherlands : Imprint : Springer

تاریخ نشرو بخش و غیره

1997

نام خاص و کميت اثر

(484 pages)

عنوان فروست

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

متن يادداشت

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.

متن يادداشت

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.

عنوان اصلي به زبان ديگر

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

موضوع مستند نشده

Bioinorganic chemistry.

موضوع مستند نشده

Molecular dynamics.

موضوع مستند نشده

Organometallic compounds -- Mathematical models.

مستند نام اشخاص تاييد نشده

edited by Lucia Banci, Peter Comba.

مستند نام اشخاص تاييد نشده

L Banci

مستند نام اشخاص تاييد نشده

Peter Comba

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y