Resumé
Klara Ösapay, Ph.D.
EXPERTISE AND SKILLS
General skills and interest in biological and chemical computing, biostatistics and computer modeling of biomolecular systems.
- Bioinformatics, homology modeling of proteins
- Protein structure and function studies, structure based drug design
- Computational platforms: UNIX, Windows, Macintosh
- Programming languages: Fortran, C++, perl, c-shell, SAS programming language,
- Statistical software: SAS, including some PROC SQL,
- Bioinformatics software: data mining, analysis of genetic databases, e.g. BLAST,
- Molecular modeling programs including probability, thermodynamic and aritificial intelligence calculations,
- Hands on experience in chormatography, antimicrobial assays.
___________________________________________________________________________________________________________
EXPERIENCE
1995-present Assistant Researcher. University of California Irvine, Department of Pathology, Laboratory of Prof. Michael E. Selsted
* Conducted research on antimicrobial peptides and proteins - in team work isolated, analyzed and characterized new natural proteins, designed biologically active analogs. Initiated and executed molecular modeling based on data base search and mathematical models.
1993 – 1995 Computational Chemist. AGOURON Pharmaceuticals
Structure based drug design, programming
1990 – 1993 Postdoctoral Research Associate. Department of
Molecular Biology, The SCRIPPS RESEARCH INSTITUTE,
La Jolla, California. Supervisor: Prof. David A. Case.
1988-1990 Postdoctoral Fellow. Laboratory of Molecular
Biophysics, The ROCKEFELLER UNIVERSITY, New York.
Supervisor: Prof. John Kuriyan.
1980-1988 Research Scientist. Spectroscopic Department,
EGIS Pharmaceuticals,
Budapest. Head of department: Prof. Pal Sohar.
1985 and 1987 Postdoctoral Fellow. Joint program between Department
of Organic Chemistry (Supervisor: Laszlo Hevesi) and Department of
Theoretical Chemistry. (Supervisor: Joseph Delhalle) FACULTES
UNIVERSITAIRES NOTRE DAME DE LA PAIX, Namur, Belgium
EDUCATION
M.S. equivalent Diploma in Chemistry, Eotvos Lorand University, Budapest, Hungary. Diploma work: Conformational analysis of S-aryl sulphilimines by quantum chemical methods.
M.S. equivalent Diploma in Mathematics, Eotvos Lorand University, Budapest, Hungary. Diploma work: Numerical methods for the rapid deconvolution of spectral overlaps.
Ph.D. in Theoretical Chemistry, Eotvos Lorand University, Budapest, Hungary.
Thesis work: Conformational studies of small organic molecules in solution using semi-empirical quantum chemical methods. Advisor: Gabor NaraySzabo.
FELLOWSHIPS/PROFESSIONAL MEMBERSHIPS/AWARDS Hungarian-Belgian Scholar Exchange Fellowship (1985)
University Fellowship, FNDP, Namur, Belgium (1987)
Division of Physical Chemistry and of Theoretical Chemistry, American Chemical
Society
American Association for the Advancement of Science
Candidate of Science Award (1994, Honorary Degree)
(Thesis work: Theoretical-chemistry applications to determine molecular
structure and to explain electrostatic phenomena in bioorganic chemistry)
Hungarian Academy of Sciences, Budapest, Hungary
PUBLICATIONS
Computer programs:
PCGEOM: a program for the construction and visualization of molecular models written by I. Kövesdi, K. Ösapay, I. Kolossvary, and G. Naray-Szabo (1988)
SHIFTS: a program calculating chemical shifts of protons in proteins written by K. Ösapay, D.A. Case, and K. Cross (1991). This program has been incorporated into the AMBER program package.
Research papers:
(1) K. Ösapay, P.G. Mezey, A. Kucsman: Theoretical conformational analysis of sulphilimines of the S-aryl type.
Prog. Theor. Org. Chem., Vol. 2. (Appl. MO Theory Org. Chem.) 34-46 (1977)
(2) K. Ösapay, M. Farkas, M. Vajda: A procedure for making extended Huckel calculations in limited memory.
Comput. Chem. 1, 125-127 (1977)
(3) G. Ösapay, K. Ösapay: Hydrolysis of peptide substrates containing aminophosphonic acids by proteolytic enzymes.
Acta Biochim. Biophys. Acad. Sci. Hung. 17, 99 (1982)
(4) K. Ösapay, G. Naray-Szabo: Through space electrostatic field effect on protonation energies of a,w-diamino acids.
J. Mol. Structure (Theochem) 92, 57-62 (1983)
(5) K. Ösapay, J. Delhalle, L. Hevesi: Equilibrium geometry and proton affinity of vinyl ethers and sulfides by ab initio calculations.
Bull. Soc. Chim. Belg. 95, 93-96 (1986)
(6) P. Matyus, K. Ösapay, Z. Gadanyi, E. Kasztreiner, P. Sohar: Quantum-chemical interpretation of two nucleophilic reactions of aminodiazines.
Kem. Kozl. 66, 203-212 (1986)
(7) K. Ösapay, G. Naray-Szabo: Solvent effect on the rotational barrier of methanol: a CNDO/2 study.
Adv. Mol. Relaxation Interact. Processes 12, 97-107 (1987)
(8) K. Ösapay, L. Hevesi, J. Delhalle: A study of the basis set dependence of the geometry and proton affinity for series of vinyl ethers and vinyl sulfides.
Int. J. Quantum Chem. Symp. 23, 453-463 (1989)
(9) K. Ösapay, J. Delhalle, K.M. Nsunda, E. Rolli, R. Houriet, L. Hevesi: Experimental and theoretical studies of the gas phase protonation of vinyl ethers, vinyl sulfides and vinyl selenides.J. Amer. Chem. Soc. 111, 5028-5036 (1989)
(10) G. Naray-Szabo, J.G. Angyan, P.R. Surjan, Z. Szaloczy, K. Ösapay, I. Kövesdi, I. Kolossvary: Computational chemistry on the IBM PC.
Int. J. Quantum Chemistry, 38, 163-171 (1990)
(11) J. Kuriyan, K. Ösapay, S.K. Burley, A.T. Brunger, W.A. Hendrickson, M. Karplus: Exploration of disorder in protein structures by X-ray restrained molecular dynamics.
Proteins: Str. Func. Gen. 10, 340-358 (1991)
(12) G.B. Henderson, N.J. Murgolo, J. Kuriyan, K. Ösapay, D. Kominos, A. Berry, N.S. Scrutton, N.W. Hinchliffe, R.N. Perham, A. Cerami: Engineering the substrate specificity of glutathione reductase towards trypanothione reduction.
Proc. Natl. Acad. Sci. USA 88, 8769-8773 (1991)
(13) K. Ösapay, D.A. Case: A new analysis of proton chemical shifts in proteins.
J. Amer. Chem. Soc. 113, 9436-9444 (1991)
(14) G. Ösapay, K. Ösapay, A. Csiba: Investigation of the role of His-200 in hydratase and esterase activities of human carboxylic anhydrase-I.
Proceedings of the Miami Bio/Technology Winter Symposia, Vol. 3, 47 (1993)
(15) K. Ösapay, D.A. Case: Dependence of chemical shifts on secondary structure of peptides and proteins.
Peptides : Chemistry, Structure and Biology, ESCOM Leiden, 911-913 (1994)
(16) K. Ösapay, D.A. Case: Chemical shifts calculations in models for regular secondary structures in proteins.
J. Biomol. NMR , 4, 215-230 (1994)
(17) K. Ösapay, Y. Theriault, P.E. Wright, D.A. Case: Solution structure of carbonmonoxy myoglobin determined from NMR distance and chemical shifts constraints.
J. Mol. Biol. 244, 183-197 (1994)
(18) K. Ösapay and D.A. Case: A new analysis of proton chemical shifts in proteins, in "Nuclear Magnetic Shieldings and Molecular Structure" Ed. J.A. Tossel, NATO ASI Series #386, Kluwer Academic Dordrecht, 1993, p. 572.
(19) K. Ösapay, W.S. Young, D. Bashford, C.L. Brooks, III, D.A. Case: Dielectric continuum models for hydration effects on peptide conformational transitions.
J. Phys. Chem. 100, 2698-2705 (1996)
(20) G. Ösapay, K. Ösapay, A. Csiba: Complex-formation assisted site-directed alkylation in proteins, in "Peptides : Chemistry, Structure and Biology", Eds. P.T.P. Kaumaya and R.S. Hodges, Mayflower Scientific Ltd., 1996, p. 269-270.
(21) G. Ösapay, K. Ösapay: Therapeutic applications of somatostatin analogues
Exp. Opin. Ther. Patents 8, 855-870 (1998)
(22) Y-Q. Tang, J. Yuan, G. Ösapay, K. Ösapay, D. Tran, C.J. Miller, A.J. Ouellette, M.E. Selsted: A cyclic antimicrobial peptide produced in primate leukocytes by the ligation of two truncated a-defensins. Science, 286, 498-502 (1999)
(23) K. Ösapay, D. Tran, A.S. Ladokhin, S.H. White, A.H. Henschen, M.E. Selsted: Formation and characterization of a single Trp-Trp cross-link in indolicidin that confers protease stability without altering antimicrobial .
J. Biol. Chem. 275, 12017-12022 (2000).
(24) T. Akikwala, K. Osapay: A 3-D structural prediction of human peptidoglycan recognition protein
Poster and Paper appeared in Proceedings of the Computational Biology UCI ICS-277 Mini Symposium, pp.9-12, Dec. 2000.
(25) G. Osapay, T. Cole, P. Tran, K. Osapay, M.E. Selsted: Synthesis of human beta-defensins and synthetic hybrids
9th Annual College of Medicine Celebration of Research UC Irvine, 2002 Faculty Research Poster Session, Poster # 98.
Paper in preparation.
(26) M.E. Selsted, K. Osapay: Crosslink-stabilized indolicidin analogs
United States Patent, Patent No.: US 6,444,645, Sep. 3, 2002.
Klara Ösapay, Ph.D.
EXPERTISE AND SKILLS
General skills and interest in biological and chemical computing, biostatistics and computer modeling of biomolecular systems.
- Bioinformatics, homology modeling of proteins
- Protein structure and function studies, structure based drug design
- Computational platforms: UNIX, Windows, Macintosh
- Programming languages: Fortran, C++, perl, c-shell, SAS programming language,
- Statistical software: SAS, including some PROC SQL,
- Bioinformatics software: data mining, analysis of genetic databases, e.g. BLAST,
- Molecular modeling programs including probability, thermodynamic and aritificial intelligence calculations,
- Hands on experience in chormatography, antimicrobial assays.
___________________________________________________________________________________________________________
EXPERIENCE
1995-present Assistant Researcher. University of California Irvine, Department of Pathology, Laboratory of Prof. Michael E. Selsted
* Conducted research on antimicrobial peptides and proteins - in team work isolated, analyzed and characterized new natural proteins, designed biologically active analogs. Initiated and executed molecular modeling based on data base search and mathematical models.
1993 – 1995 Computational Chemist. AGOURON Pharmaceuticals
Structure based drug design, programming
1990 – 1993 Postdoctoral Research Associate. Department of
Molecular Biology, The SCRIPPS RESEARCH INSTITUTE,
La Jolla, California. Supervisor: Prof. David A. Case.
1988-1990 Postdoctoral Fellow. Laboratory of Molecular
Biophysics, The ROCKEFELLER UNIVERSITY, New York.
Supervisor: Prof. John Kuriyan.
1980-1988 Research Scientist. Spectroscopic Department,
EGIS Pharmaceuticals,
Budapest. Head of department: Prof. Pal Sohar.
1985 and 1987 Postdoctoral Fellow. Joint program between Department
of Organic Chemistry (Supervisor: Laszlo Hevesi) and Department of
Theoretical Chemistry. (Supervisor: Joseph Delhalle) FACULTES
UNIVERSITAIRES NOTRE DAME DE LA PAIX, Namur, Belgium
EDUCATION
M.S. equivalent Diploma in Chemistry, Eotvos Lorand University, Budapest, Hungary. Diploma work: Conformational analysis of S-aryl sulphilimines by quantum chemical methods.
M.S. equivalent Diploma in Mathematics, Eotvos Lorand University, Budapest, Hungary. Diploma work: Numerical methods for the rapid deconvolution of spectral overlaps.
Ph.D. in Theoretical Chemistry, Eotvos Lorand University, Budapest, Hungary.
Thesis work: Conformational studies of small organic molecules in solution using semi-empirical quantum chemical methods. Advisor: Gabor NaraySzabo.
FELLOWSHIPS/PROFESSIONAL MEMBERSHIPS/AWARDS Hungarian-Belgian Scholar Exchange Fellowship (1985)
University Fellowship, FNDP, Namur, Belgium (1987)
Division of Physical Chemistry and of Theoretical Chemistry, American Chemical
Society
American Association for the Advancement of Science
Candidate of Science Award (1994, Honorary Degree)
(Thesis work: Theoretical-chemistry applications to determine molecular
structure and to explain electrostatic phenomena in bioorganic chemistry)
Hungarian Academy of Sciences, Budapest, Hungary
PUBLICATIONS
Computer programs:
PCGEOM: a program for the construction and visualization of molecular models written by I. Kövesdi, K. Ösapay, I. Kolossvary, and G. Naray-Szabo (1988)
SHIFTS: a program calculating chemical shifts of protons in proteins written by K. Ösapay, D.A. Case, and K. Cross (1991). This program has been incorporated into the AMBER program package.
Research papers:
(1) K. Ösapay, P.G. Mezey, A. Kucsman: Theoretical conformational analysis of sulphilimines of the S-aryl type.
Prog. Theor. Org. Chem., Vol. 2. (Appl. MO Theory Org. Chem.) 34-46 (1977)
(2) K. Ösapay, M. Farkas, M. Vajda: A procedure for making extended Huckel calculations in limited memory.
Comput. Chem. 1, 125-127 (1977)
(3) G. Ösapay, K. Ösapay: Hydrolysis of peptide substrates containing aminophosphonic acids by proteolytic enzymes.
Acta Biochim. Biophys. Acad. Sci. Hung. 17, 99 (1982)
(4) K. Ösapay, G. Naray-Szabo: Through space electrostatic field effect on protonation energies of a,w-diamino acids.
J. Mol. Structure (Theochem) 92, 57-62 (1983)
(5) K. Ösapay, J. Delhalle, L. Hevesi: Equilibrium geometry and proton affinity of vinyl ethers and sulfides by ab initio calculations.
Bull. Soc. Chim. Belg. 95, 93-96 (1986)
(6) P. Matyus, K. Ösapay, Z. Gadanyi, E. Kasztreiner, P. Sohar: Quantum-chemical interpretation of two nucleophilic reactions of aminodiazines.
Kem. Kozl. 66, 203-212 (1986)
(7) K. Ösapay, G. Naray-Szabo: Solvent effect on the rotational barrier of methanol: a CNDO/2 study.
Adv. Mol. Relaxation Interact. Processes 12, 97-107 (1987)
(8) K. Ösapay, L. Hevesi, J. Delhalle: A study of the basis set dependence of the geometry and proton affinity for series of vinyl ethers and vinyl sulfides.
Int. J. Quantum Chem. Symp. 23, 453-463 (1989)
(9) K. Ösapay, J. Delhalle, K.M. Nsunda, E. Rolli, R. Houriet, L. Hevesi: Experimental and theoretical studies of the gas phase protonation of vinyl ethers, vinyl sulfides and vinyl selenides.J. Amer. Chem. Soc. 111, 5028-5036 (1989)
(10) G. Naray-Szabo, J.G. Angyan, P.R. Surjan, Z. Szaloczy, K. Ösapay, I. Kövesdi, I. Kolossvary: Computational chemistry on the IBM PC.
Int. J. Quantum Chemistry, 38, 163-171 (1990)
(11) J. Kuriyan, K. Ösapay, S.K. Burley, A.T. Brunger, W.A. Hendrickson, M. Karplus: Exploration of disorder in protein structures by X-ray restrained molecular dynamics.
Proteins: Str. Func. Gen. 10, 340-358 (1991)
(12) G.B. Henderson, N.J. Murgolo, J. Kuriyan, K. Ösapay, D. Kominos, A. Berry, N.S. Scrutton, N.W. Hinchliffe, R.N. Perham, A. Cerami: Engineering the substrate specificity of glutathione reductase towards trypanothione reduction.
Proc. Natl. Acad. Sci. USA 88, 8769-8773 (1991)
(13) K. Ösapay, D.A. Case: A new analysis of proton chemical shifts in proteins.
J. Amer. Chem. Soc. 113, 9436-9444 (1991)
(14) G. Ösapay, K. Ösapay, A. Csiba: Investigation of the role of His-200 in hydratase and esterase activities of human carboxylic anhydrase-I.
Proceedings of the Miami Bio/Technology Winter Symposia, Vol. 3, 47 (1993)
(15) K. Ösapay, D.A. Case: Dependence of chemical shifts on secondary structure of peptides and proteins.
Peptides : Chemistry, Structure and Biology, ESCOM Leiden, 911-913 (1994)
(16) K. Ösapay, D.A. Case: Chemical shifts calculations in models for regular secondary structures in proteins.
J. Biomol. NMR , 4, 215-230 (1994)
(17) K. Ösapay, Y. Theriault, P.E. Wright, D.A. Case: Solution structure of carbonmonoxy myoglobin determined from NMR distance and chemical shifts constraints.
J. Mol. Biol. 244, 183-197 (1994)
(18) K. Ösapay and D.A. Case: A new analysis of proton chemical shifts in proteins, in "Nuclear Magnetic Shieldings and Molecular Structure" Ed. J.A. Tossel, NATO ASI Series #386, Kluwer Academic Dordrecht, 1993, p. 572.
(19) K. Ösapay, W.S. Young, D. Bashford, C.L. Brooks, III, D.A. Case: Dielectric continuum models for hydration effects on peptide conformational transitions.
J. Phys. Chem. 100, 2698-2705 (1996)
(20) G. Ösapay, K. Ösapay, A. Csiba: Complex-formation assisted site-directed alkylation in proteins, in "Peptides : Chemistry, Structure and Biology", Eds. P.T.P. Kaumaya and R.S. Hodges, Mayflower Scientific Ltd., 1996, p. 269-270.
(21) G. Ösapay, K. Ösapay: Therapeutic applications of somatostatin analogues
Exp. Opin. Ther. Patents 8, 855-870 (1998)
(22) Y-Q. Tang, J. Yuan, G. Ösapay, K. Ösapay, D. Tran, C.J. Miller, A.J. Ouellette, M.E. Selsted: A cyclic antimicrobial peptide produced in primate leukocytes by the ligation of two truncated a-defensins. Science, 286, 498-502 (1999)
(23) K. Ösapay, D. Tran, A.S. Ladokhin, S.H. White, A.H. Henschen, M.E. Selsted: Formation and characterization of a single Trp-Trp cross-link in indolicidin that confers protease stability without altering antimicrobial .
J. Biol. Chem. 275, 12017-12022 (2000).
(24) T. Akikwala, K. Osapay: A 3-D structural prediction of human peptidoglycan recognition protein
Poster and Paper appeared in Proceedings of the Computational Biology UCI ICS-277 Mini Symposium, pp.9-12, Dec. 2000.
(25) G. Osapay, T. Cole, P. Tran, K. Osapay, M.E. Selsted: Synthesis of human beta-defensins and synthetic hybrids
9th Annual College of Medicine Celebration of Research UC Irvine, 2002 Faculty Research Poster Session, Poster # 98.
Paper in preparation.
(26) M.E. Selsted, K. Osapay: Crosslink-stabilized indolicidin analogs
United States Patent, Patent No.: US 6,444,645, Sep. 3, 2002.
