Inorganic and bioinorganic molecular mechanics modeling - the problem of the force field parameterization

A short account of the fundamental principles of molecular mechanics modeling of inorganic compounds, based on recent review articles, is followed by a review of methods for the tuning and validation of force fields. As a case study we then concentrate on recent developments in the modeling of blue copper proteins. Advantages and limitations of purely quantum mechanical methods, QM/MM approaches and empirical force field calculations, as well as the problem of the validation of the results are discussed in detail. (C) 2002 Elsevier Science B.V. All rights reserved.