This is the personal WWW page for:

 

EDINA ROSTA

                          Laboratory of Chemical Physics, NIH, NIDDK

  5 Memorial Dr, Bethesda, MD 10892-0520

 301-594-9785 (office); rosta@helix.nih.gov

 

PROFILE

Current position:         Postdoctoral Research Fellow, Advisor: Dr. Gerhard Hummer

National Institutes of Health, NIDDK, Bethesda, MD

 

*      Developed and implemented new computational methods for complex biochemical system applications using multiscale tools of quantum chemistry, molecular dynamics, simplified models and enhanced sampling techniques.

*      Extensive skills in biomolecular simulations, scientific programming and system administration. Experience in mentoring undergraduate research and teaching General Chemistry and Physical Chemistry.

 

EDUCATION           

2001-2007                   Chemistry PhD (GPA 4.0), Advisor: Prof. Arieh Warshel

University of Southern California, Los Angeles, CA

Thesis title: “Ab initio Methodologies in Studying Enzymatic Reactions”

1995-2001                   Chemistry M.Sc. , Advisor: Prof. Péter Surján

Eötvös Loránd University, Budapest, Hungary

Dissertation title: “Interaction of Chemical Bonds: Second Order Energy Corrections for the Geminal Wave Function”;

 

RESEARCH EXPERIENCE

*      Postdoctoral Research (2007-Current, NIH): Multiscale methods for studying biological systems; QM/MM free energy simulations of two-metal ion-based catalytic reaction of the RNASE-H enzyme, theoretical kinetic model of the replica exchange method for enhanced sampling based on correlation functions - application to protein folding.

*      PhD Research (2001-2007, USC): Enzymatic and solution phase phosphate hydrolysis reactions, implicit solvation models, method development in QM/MM for calculations of free energies with better sampling.

*      MSc Research (1998-2001, Eotvos, Hungary): Chemical bond from a quantum perspective: electron correlation methods, electron localization, multireference perturbation theory.

 

GRANT WRITING AND TEACHING EXPERIENCE

2009                            Nancy Nossal Fellowship Award for Grant Proposal, NIH, NIDDK

                                    Role of Proton Transfer in the Catalytic Reaction of RNase H

2008                            Grant writing 101 and 102 Workshops, NIH, NIDDK

2007, Summer             Mentoring undergraduate research, USC, project:

Y. Cho: Ab initio Calculation of Marcus Parabolas: Examining Linear Free Energy Relationship

2002, Spring                Physical Chemistry Teaching Assistant, USC (CHEM-430b)

2001, Fall                    General Chemistry Teaching Assistant, USC (CHEM-105a)

 

HONORS, AWARDS

*      FARE 2010 Award, NIH, NIDDK, Bethesda, MD (2009)

*      Nancy Nossal Fellowship Award, NIH, NIDDK, Bethesda, MD (2009)

*      Outstanding Academic Achievement Award, Office of International Services, USC, Los Angeles, CA (2007)

*      Outstanding Teaching Award for General Chemistry and Physical Chemistry, USC, Los Angeles, CA (2002)

*      Merit Fellow, USC, Los Angeles, CA (2001-2007)

*      Scholarship of the Republic of Hungary, Budapest, Hungary, (1999)

*      Member of the Bolyai Collegium, Budapest, Hungary, (1996-1998)

*      Gold Medal; 28th International Chemistry Olympiad, Beijing, China (1995)

*      Silver Medal; 27th International Chemistry Olympiad, Oslo, Norway (1994)

*      I. Place, Arany Dániel National Mathematical Competition, Budapest, Hungary (1993)

*      I. Place, National Chemistry Competition for High School Students, Budapest, Hungary (1994)

*      III. Prize, International Hungarian Mathematical Competition, Ungvár, Ukraine (1994)

 

SCHOLARSHIPS, WORKSHOPS

*      Bridging Time and Length Scales in Materials Science and Bio-Physics Workshops, (scholarship to attend) UCLA, Los Angeles, CA, (2005)

*      Computational Biophysics Workshop, (scholarship to attend) Boston, MA, (2004)

*      ERASMUS European Scholarship for 3 months research, Universite Henri Poincare, France, (2000)

 

PUBLICATIONS

  1. E. Rosta and G. Hummer, “Error and Efficiency of Replica Exchange Molecular Dynamics Simulations”, Journal of Chemical Physics, Vol. 131, 165102, 2009
  2. S. Kamerlin, J. Cao, E. Rosta and A. Warshel, “On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It”, Journal of Physical Chemistry B, Vol. 113, 10905, 2009
  3. E. Rosta, H. L. Woodcock, B. R. Brooks and G. Hummer, “Artificial reaction coordinate “tunneling” in free energy calculations: the catalytic reaction of RNase H”, Journal of Computational Chemistry, Vol. 96, 573a, 2009
  4. E. Rosta, N-V. Buchete and G. Hummer, “Thermostat artifacts in replica exchange molecular dynamics simulations: distortions of the protein folding equilibrium”, Journal of Chemical Theory and Computation, Vol. 5, 1393, 2009
  5. E. Rosta, M. Haranczyk, Z. T. Chu and A. Warshel, “Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution”, Journal of Physical Chemistry B, Vol. 112, 5680, 2008
  6. E. Rosta, S. L. Kamerlin and A. Warshel, “On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phospate Diester Hydrolysis in Solution”, Biochemistry, Vol. 47, 3725, 2008
  7. J. Bonaiuto, E. Rosta and M.A. Arbib, “Extending the Mirror Neuron System Model, I. Audible Actions and Invisible Grasps”, Biological Cybernetics, Vol. 96, 9, 2007
  8. E. Rosta, M. Klähn and A. Warshel, “Towards accurate ab initio QM/MM calculations of free energy profiles of enzymatic reactions”, Journal of Physical Chemistry B, Vol. 110, 2934, 2006
  9. M. Klähn, E. Rosta and A. Warshel, “On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins”, Journal of the American Chemical Society, Vol. 128, 15310, 2006
  10. G. Hong, E. Rosta and A. Warshel, “Using the Constrained Density Functional Theory Approach in Generating Diabatic Surfaces and Off-diagonal Terms for Modeling Reactions in Condensed Phases”, Journal of Physical Chemistry B,  Vol. 110, 19570, 2006
  11. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T.B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. ONeill, R. A. DiStasio Jr, R. C. Lochan, T. Wang, G. J.O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y.M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell and A. K. Chakraborty, “Advances in methods and algorithms in a modern quantum chemistry program package”, Phys. Chem. Chem. Phys., Vol. 8, 3172, 2006
  12. M. Klähn, S. Braun-Sand, E. Rosta and A. Warshel, “On Possible Pitfalls in ab initio QM/MM Minimization Approaches for Studies of Enzymatic Reactions”, Journal of Physical Chemistry B, Vol. 109, 15645, 2005
  13. E. Rosta and P. R. Surján, “Two-body Zeroth Order Hamiltonians in Multireference Perturbation Theory: the APSG Reference State”, Journal of Chemical Physics, Vol. 116, 878-890, 2002
  14. E. Rosta and P. R. Surján, “Interaction of Chemical Bonds. V. Perturbative Corrections to Geminal-Type Wave Functions”, International Journal of Quantum Chemistry, Vol. 80, 96-104, 2000
  15. J. G. Ángyán, E. Rosta and P. R. Surján, “Bond orders and atomic valences from correlated wave functions”, Chemical Physics Letters, Vol. 299, 1-8, 1999
  16. B. Sztáray, E. Rosta and L. Szepes, “The Geometry and Electronic Structure of Bis(cyclopentadienyl) bis(tetrahydridoborato)-zirconium(IV)”, Journal of Organometallic Chemistry, Vol. 582, 267-272, 1999

 

CONFERENCES

Artificial reaction coordinate “tunneling” in free energy calculations: the catalytic reaction of RNase H

*      Q-Chem Workshop, Aug 15, 2009; Washington, DC (talk)

*      American Chemical Society National Meeting, Fall, 2009; Washington, DC (talk)

*      Biophysical Society 53rd Annual Meeting, 2009; Boston, MA (talk)

On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions (poster)

*      Gordon Research Conference on Computational Chemistry, 2006; Les Diablerets, Switzerland

*      233rd American Chemical Society National Meeting, 2006; San Francisco, CA

Ab initio Free Energies of Enzymatic Reactions Using Model Potentials (poster)

*      American Physical Society March Meeting, 2005; Los Angeles, CA

*      229th American Chemical Society National Meeting, 2005, San Diego, California

*      227th American Chemical Society National Meeting, 2004, Anaheim, California

Analytical derivatives for the Langevin Dipoles solvation model   (poster)

*      225th American Chemical Society National Meeting, 2003, New Orleans, Louisiana

Two-body zeroth order Hamiltonians in multireference perturbation theory   (poster)

*      6th World Congress of Theoretically Oriented Chemists (WATOC), 2002, Lugano, Switzerland

*      Third European Conference on Computational Chemistry, 2000, Budapest, Hungary

Interaction of chemical bonds investigated by geminal-type wave function  (poster)

*      Xth International Congress of Quantum Chemistry, 2000, Menton, France

Chemical Potentials and Fukui Functions from Coupled Hartree-Fock Equations (poster)

*      Chemical Bonding: State of  the Art in Conceptual Quantum Chemistry, 2000, La Colle-sur-Loup, France

The Geometry and Electronic Structure of Cp2Zr(BH4)2   (poster)

*      School and Research Workshop on Correlation in Atoms and Molecules, 1998, Debrecen, Hungary

*      XII. Fechem Conference on Organometallic Chemistry, 1997, Prague, Czech Republic

*      13th Hungarian Conference on Spectrochemistry 1997, Debrecen, Hungary

*      XXXVIII. Magyar Spektrokémiai Vándorgyűlés 1996, Mosonmagyaróvár, Hungary

 

HOBBIES

*      Member of the national Hungarian youth bridge team:

17th European Youth Bridge Teams Championship, Antalya, Turkey, 2000

10th International Youth Bridge Festival, Hertogenbosh, Netherlands, 2000

9th International Youth Bridge Festival, Hertogenbosh, Netherlands, 1999

*      Latin dance

==================================================

 

You can e-mail me at: rosta@rcf.usc.edu