X-ray structures, re-refining metal sites, determining residues protonation state,
modeling missing loop regions or whole proteins by comparative modeling, performing MD simulations, choosing representative snapshots and constructing QM
models. While this list is by no means exhaustive, the content of this chapter,
combined with the material covered in other chapters of this book offers a more
comprehensive view on modeling metalloenzymes and may supply additional
suggestions for modeling other systems related to modern materials.
In the closing paragraph of this Preface, the reader deserves some remarks
justifying the need for publishing (and reading!) still new book on modeling
transition metals in various coordination environments despite that many works on
the topic have already appeared. We hope we succeed in constructing the book as a
collection of chapters well obeying the balance between methodological and
practical information. The first nine chapters deal with advancements in correlated
wave function and DFT methods making them applicable to nonstandard problems,
whereas the next eight contributions bring as well instructive examples of their
applications as practical guidance (and warnings!) to prospective users of modeling
protocols in related disciplines.
We are very grateful to all authors for their contributions shaping this book and
for their patience.
Kraków, Poland
Ewa Broclawik
Tomasz Borowski
Mariusz Radoń
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Preface