Molecular Modeling and Dynamics of Bioinorganic Systems [Paperback]

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.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, 1997A 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.Preface. 1. Solution Structures of Proteins Containing Paramagnetic Metal Ions; I. Bertini, A. Rosato. 2. Modeling of Structures and Molecular Properties of Transition Metal Compounds - Toward Metalloprotein Modeling; P. Comba. 3. Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes; C.R. Landis, et al. 4. A Novel Molecular Mechanics Strategy folӴ