7. 4. 2011

Prof. Pavel Hobza
UOCHB AV ČR, Praha
Non-covalent interactions and their role in chemistry and biodiciplines
Noncovalent interactions play a key role in chemistry and biodisciplines and they are responsible
for structure of water and biomacromolecules. It should be mentioned that function of
biomacromolecules is to large extent determined by their structure - e.g. the doublehelical
structure of DNA is responsible for storage and transfer of genetic information. Experimental study
of noncovalent interactions is difficult and not unambiguous. On the other hand theoretical
procedures of quantum chemistry combined with methods of molecular dynamics provide a unique and
consistent picture of noncovalent interactions in different environments as well as at different
temperatures. In the lecture different types of noncovalent interactions will be mentioned together
with their nature and the role they play in nature. Further, computation methods will be discussed,
starting from the most accurate, nonempirical ones providing the chemical or even spectroscopical
accuracy up to semiempirical and empirical ones allowing to study systems with several thousand of
atoms. Finally, selected projects from our laboratory will be briefly mentioned and attention will
be paid to in silico drug design.