Dr. Cornelia Kozmutza

scientific adviser at the

Budapest University of Technology and Economics

kozmutzan@freemail.hu

Department of Theoretical Physics, Budapest University of Technology and Economics

The Budapest University of Technology and Economics (BUTE) is one of the largest universities in Hungary.  The theoretical studies at the Department of Theoretical Physics performed in molecular physics are of high quality.

E-mail: KOZMUTZA@phy.bme.hu

             kozmutzan@freemail.hu

The computer-aided molecular structure investigations started several tens years ago. The researchers on molecular physics have reached many important results, partly in collaboration

with researchers from several Universities and Institutes of other countries.  It is known by the scientific community, that large (bio)molecular systems can be simpler studied by theoretical methods if these structures are divided into well-defined (smaller) parts.  Useful and important results obtained at the BUTE in molecular physics involve the elaboration of a practical method for localization.

At the BUTE we are giving lectures for both undergraduate and graduated students.  We would participate in the elaboration of certain special courses, to be introduced in the near future (presumably not only at this University). These courses are planned to include a D&E work on the results of the Human Genome Project, too. The results coming from HGP will improve the diagnostic and therapeutic arsenal for healthcare.

The description of sequence of basic constituent molecules more and more accurately in HGP is under work. Beside the strategies used, presumably other methods will also be elaborated for describing the annotations and the mechanism of genes. Our activity will be related to innovative methods in this field. We will perform calculations for studying intermolecular interactions of the constituent molecules. Although we are working theoretically, on submicroscopical level, the study of weak interactions could be very helpful in the recognition/analyses of molecular interactions. These latters are expected to be important within the HGP.

Contribution to consortium

As the research work in PatiMon will support the interpreting and sharing knowledge, our contribution will be related to these fields. Our special attention will be paid to implement the results of the Human Genome Project (HGP). Innovative methods could transfer the benefit coming from HGP to physicians. We will work out new methods on submolecular level based on calculations of intermolecular interactions. The strategy of PatiMon is adequate to implement and use the results of HGP at the proper place. It is know that any effective therapy is more convincing if it is supported by investigations on (bio)molecular level. It is interesting that especially high-risk patients accept this. Our contribution will involve not only a research work, but the presentation of results related to HGP as well. We will take active part in the exchange of researchers, post-docs, students who are working theoretically on molecular level.

CV of Dr. Cornelia Kozmutza (married Dr. Kapuyné)

She graduated at the Eötvös Loránd University in Budapest in 1972, as chemist. Some years later she got diploma at the same University in applied mathematics.  Now she works as scientific adviser at the Department of Theoretical Physics and as librarien (having a diploma in library) at the Institute of Physics (both at BUTE). She is the scientific leader of HuKa-Soft Kft. She gives lectures in French. She speaks and uses also German, Russian and English, has spent several weeks/months as scientific researcher at some Universities in EU (France, Spain, England).  She has good relationships with doctors at several Universities and Academic Institutes in the EU. We prepared by her coordinating work a project in the FP5 Programme with participants from Great-Britain, France, Spain and the Netherlands (unsuccessful project with 80% of necessary scores).

References:

[BUTE1] E.Kapuy, R.Daudel, C.Kozmutza: Study of the transferability of some molecular properties. J.Mol.Structure (Theochem) 181, 237-243 (1988)

[BUTE2] C.Kozmutza, Zs.Ozoróczy, E.Kapuy:The structure of the CH O-NH  system, Part I. Study of configurations. J.Mol.Structure (Theochem) 204, 101-109 (1990)

[BUTE3]  C.Kozmutza, E.Kapuy: Localized orbitals for the description of molecular interaction. Int.J.Quant.Chem. 38, 665-673 (1990)

[BUTE4] C.Kozmutza, E.M.Evleth, E.Kapuy: Interaction energy of formaldehyde with ammonia. J.Mol.Structure (Theochem) 233, 139-145 (1991)

[BUTE5][E.Kapuy, C.Kozmutza: Calculation of the dispersion interaction energy by using localized molecular orbitals. J.Chem.Phys. 94, 55-65 (1991)

[BUTE6]  C.Kozmutza, E.Kapuy: Counterpoise corrected calculations at the correlated level: a simplified method using LMOs. J.Comp.Chem. 12, 953-958 (1991)

[BUTE7] E.Kapuy, C.Kozmutza: Correlation energies in the interaction energy of molecules. The water dimmer. Chem.Phys.Letters 226, 484-490 (1994)

[BUTE8]  C.Kozmutza, E.Tfirst:.A study of weakly interacting systems in localized.representation, including the many-body effect. Advances in Quantum Chemistry, 31, 231-250 (1998)

[BUTE9]  C.Kozmutza, E.Tfirst, I.G.Csizmadia: Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. Advances in Quantum Chemistry, 40, 49-77 (2001)

[BUTE10]  C.Kozmutza, E.Tfirst: Ab initio program for treatment of related systems. The character of the hydrogen bond. In 'Recent Research Developments in Quantum Chemistry', Transworld Research Network (ed.), Trivandrum, India (in press)