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Everyone relies on the power of computers, including chemical
and pharmaceutical laboratories. Increasingly faster and more exact
simulation algorithms have made quantum chemistry a valuable
tool in the search for bioactive substances. The much larger
computational cost is more than compensated by a deeper understanding
of the physicochemical events taking place at the interaction
of ligands and proteins. Special interest in biomolecular
simulation is now given to catalytic centers in proteins which
contain metals. Many of the DNA binding proteins involved in
the control of the transcription processes contain metallic centers.
Standard empirical methods, which have undeniable merits
in the field of structure-based design, nevertheless fail to describe
subtle chemical phenomena as partially covalent bonds or
non-rigid aromatic moieties. Another field of high interest in
medicinal chemistry are ligands that interfere with ion channels.
Also here the presence of large electric fields demands a more
sophisticated approach. Ab initio molecular dynamics which typically
make use of density functional theory add another piece to
the mosaic pattern of understanding ligand-protein interactions.
Experience that has accumulated in recent years in the fields of
material sciences and medicinal chemistry shows a unique role
of ab initio molecular dynamics in studying complex interaction
phenomena with a close coupling to experimental, mostly spectroscopical
data.
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances.
Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools.
For anyone striving to stay ahead in this rapidly evolving field. |
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