Georgia Institute of TechnologyCenter for the study of systems biology
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Dr. Anna Jagielska

Postdoctoral Fellow

Anna
Anna Jagielska

    Contact information:
  • Center for the Study of Systems Biology
  • Skolnick Lab
  • Tel:(404) 407-8983
  • Fax:(404) 385-7478
  • Email:ajagielska3@mail.gatech.edu

Research Interests

  • Protein structure prediction, protein folding, protein function prediction
  • Quantum chemical techniques for large system
  • Development of force fields
  • Global optimization and search techniques
  • Molecular basis of cancer
  • Molecular machines

List of publications:

[1] A.Jagielska, L.Piela, L.Z.Stolarczyk, "Mnemon-A Hypothetical Molecule with Bistable Electronic Ground State", Proc. 1st Intern.Confer. on Rough Sets and Curr. Trends in Comp.,Warsaw 1998
[2] M. Trojanowicz, A. Jagielska, P.Rotkiewicz, "Flow-Injection Determination of Phenols with Tyrosinase Amperometric", Biosensors and Data Processing by Neural Network", Chem. Anal., 44, 1999, 865-878.
[3] A.Jagielska, R.Moszynski, L.Piela, "Ab Initio Theoretical Study of Interactions in Borazane Molecule", J.Chem.Phys. 110, 1999, 947-954
[4] A.Jagielska, R.Moszynski, L.Piela, "A Large Structural Polarization by Intermolecular Forces. Ab Initio Theoretical Investigation of the H3N...BH2CN and H3N...B(CN)3 Interactions", Int.J.Quantum Chem. 75, 1999, 177-185
[5] A.Jagielska, L.Piela, "Electrostatically Driven Electronic Molecular Bistability", J.Chem.Phys., 112, 2000, 2579-2585
[6] W.Grochala, A.Jagielska, K.Wozniak, R.Bilewicz, A.Bulinska, B.Korybut-Daszkiewicz, J.Bukowska, L.Piela, "Towards the Mnemon Effects-EDA Properties of Neutral Ni(II) and Cr(II) Complexes of Tetraazatetraenemacrocycles", J. Phys. Org. Chem., 14, 2001, 63-73.
[7] T. Kasprzycka - Guttman, E. Megiel, A. Jagielska, L. Wrówska, "Association of pyridine and its methyl derivatives. A theoretical and experimental study." J. Mol. Struct., 569, 2001, 111-119.
[8] Y. A. Arnautova, A. Jagielska, J. Pillardy, and H. A. Scheraga, "Derivation of a new force field for crystal-structure prediction using global optimization: nonbonded potential parameters for hydrocarbons and alcohols", J. Phys. Chem. B, 104, 2003, p.7143-7154.
[9] A. Jagielska, Y. A. Arnautova, H. A. Scheraga, "Derivation of a new force field for crystal-structure prediction using global optimization: nonbonded potential parameters for amines, imidazoles, amides, and carboxylic acids", J. Phys. Chem. B, 108, 2004, 12181-12196
[10] Y. Kamikubo, R. De Guzman, G. Kroon, S. Curriden, J. G. Neels, M. J. Churchill, P.Dawson, S. Oldziej, A. Jagielska, H. A. Scheraga, D. J. Loskutoff, and J. Dyson, "Disulfide Bonding Arrangements in Active Forms of the Somatomedin B Domain of Human Vitronectin", Biochemistry 2004, 43, 6519-6534
[11] M.Khalili, A. Liwo, A. Jagielska, and H. A. Scheraga, "Molecular Dynamics wilth the united-residue (UNRES) modesl of polypeptide chains. II Langevin and Berendsen bath dynamics and tests on model a-helical systems", J. Phys. Chem.B, 2005, 109, 13798.
[12] J. Makowska, K. Bagi ska, F. Kasprzykowski, J. A. Vila, A. Jagielska, A. Liwo, L. Chmurzynski , H. A. Scheraga,, "Interplay of charge distribution and conformation in peptides: Comparison of theory and experiment", 2005, Biopolymers, 80, 214.
[13] H.A. Scheraga, A. Liwo, S. Oldziej, C. Czaplewski, J. Pillardy, D.R. Ripoll, J.A. Vila, R. Kazmierkiewicz, J.A. Saunders, Y.A. Arnautova, A. Jagielska, M. Chinchio, M. Nanias, "The protein folding problem: Global optimization of force fields", Frontiers in Bioscience, 9: 3296-3323 Suppl. S, SEP 1, 2004
[14S] Oldziej, C. Czaplewski, A. Liwo, M. Chinchio, M. Nanias, J.A.Vila, M.Khalili, Y.A. Arnautowa, A. Jagielska, M. Makowski, H. D. Schafroth, R. Kazmierkiewicz,D. R. Ripoll, J. Pilllardy, J. A. Saunders, Y.K. Kang, K. D. Gibson, and H.A. Scheraga, "Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field - test with CASP5 and CASP6 targets.", Proc.Natl.Acad.Sci. USA, 2005, 102, 7547
[15] H.A. Scheraga, A. Liwo, S. Oldziej, C. Czaplewski, J. Pillardy, J. Lee, D.R. Ripoll, J.A. Vila, R. Kazmierkiewicz, J.A. Saunders, Y.A. Arnautova, K.D. Gibson, A. Jagielska, M. Khalili, Chinchio, M. Nanias, Y.K. Kang, H. Schafroth, A. Ghosh, R. Elber, and M. Makowski, "The Protein Folding Problem", 2005, Book chapter, Leicester Conference 2005, in press.
[16] Y. Arnautova, A. Jagielska, and H. A. Scheraga, "A new force field for peptides, proteins and
[17] J. Makowska, K. Bagi ska, M. Makowski,, A. Jagielska, A. Liwo, F. Kasprzykowski, L. Chmurzynski , H. A. Scheraga,, "Assesment of two theoretical methods to estimate potentiometric-titration curves of peptides: comparison with", 2006, J. Phys. Chem. B., in press.
[18]A. Jagielska and J. Skolnick. Origin of intrinsic helix versus strand stability in homopolypeptides and its implications for the accuracy of the Amber force field. Journal of Computational Chemistry 2007:28(10): 1648-1657.