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Dr. Claire Gervais

Contact Information:

Computational Systems Biology laboratory (CSBL)
Department of Biochemistry and Molecular Biology
A110, Davison Life Sciences Building
The University of Georgia,
Athens, GA 30602

Phone: (706)542-9752
Fax: (706)542-9751
E-mail: email-address

Detailed CV: PDF (in new window)

Research Interests:

Investigating biological and chemical systems on different levels of complexity by means of theoretical / computational methods.
Characterizing physical properties and deciphering rules driving particular phenomena or process, from both, computational and experimental data.

Chemistry
  • 3D packing of proteins, molecular interactions
  • Crystalline state (crystal packing, polymorphism, crystal defects, relationship structure-properties)
  • Self-organization in chemistry and biology (protein folding, cell membranes, supramolecular assemblies)
Computational
  • Monte Carlo simulations, molecular dynamics/mechanics simulations
  • Protein structure prediction, crystal structure prediction
  • Graphical visualization
Multi-disciplinarity
  • Interaction between chemistry, biology, physics and computational sciences. Multidisciplinary approach in problem solving.
  • Interplay between fundamental research and applied science in laboratory.

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Formation / Education:

2006 - Postdoctoral research position at the Computational Systems Biology Laboratory, Department of Biochemistry and Molecular Biology, University of Georgia, USA (advisor: Prof. Ying Xu).
Subject: Ab initio prediction of membrane protein structures.
2002 - 2006 Postdoctoral research position at the Department of Chemistry and Biochemistry, University of Bern, Switzerland (advisor: Prof. Jürg Hulliger).
Subject: Investigation of growth-induced polarity formation in organic molecular crystals by means of molecular modeling and statistical analysis.
1999 - 2002 European Ph.D. thesis in Physical Chemistry, Unité de Croissance Cristalline et de Modélisation Moléculaire (UC2M2), University of Rouen, France (supervisor: Prof. Gérard Coquerel).
Title: Elaboration of a model generating crystal structures derived from a given lattice. Final assessment: excellent (summa cum laude).
1994 - 1999 Master of Sciences, Chemistry. Specialization in Material Sciences. University of Rouen, France.
Final assessment: 3d place, with distinction.

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Publications:

  1. C. Gervais and J. Hulliger. Perspective. "Impact of surface symmetry: On the prediction of growth-induced properties." Crystal Growth & Design. 7 (10), 1925 - 1935, 2007.

  2. J. S. C. Loh, W. J. P. van Enckevort, E. Vlieg, C. Gervais, R. F. P. Grimbergen, and B. Kaptein. "Dutch resolution: Nucleation inhibition in an ephedrine-cyclic phosphoric acid system." Crystal Growth & Design, 6 (4), 861 -865, 2006.

  3. T. Hertzsch, , C. Gervais, J. Hulliger, B. Jaeckel, S. Guentay, H. Bruchertseifer, and A. Neels. "Open-pore organic material for retaining radioactive I2 and CH3I." Advanced Functional Materials, 16:268-272, 2006.

  4. C. Gervais, T. Wüst, N.-R. Behrnd, M. Wübbenhorst, and J. Hulliger. "Prediction of growth-induced polarity in centrosymmetric molecular crystals using force field methods." Chemistry of Materials, 17:85-94, 2005.

  5. C. Gervais, T. Wüst, and J. Hulliger. "Influence of solid solution formation on polarity: Molecular modeling investigation of the system 4-chloro-4'-nitrostilbene / 4,4'-dinitrostilbene." Journal of Physical Chemistry B, 109:12582-12589, 2005.

  6. C. Gervais, T. Hertzsch, and J. Hulliger. "Insertion of dipolar molecules in channels of a centrosymmetric organic zeolite: Molecular modeling and experimental investigations on diffusion and polarity formation." Journal of Physical Chemistry B, 109:7961-7968, 2005.

  7. T. Wüst, C. Gervais, and J. Hulliger. "How symmetrical molecules can induce polarity: On the paradox of dilution." Crystal Growth & Design, 5:93-97, 2005.

  8. M. Pauchet, C. Gervais, L. Courvoisier, and G. Coquerel. "Successful application of the Derived Crystal Packing (DCP) model in resolving the crystal structure of a metastable polymorph of (±) Modafinil." Crystal Growth & Design, 4:1143-1151, 2004.

  9. C. Gervais, R. F. Grimbergen, I. Markovits, G. J. Ariaans, B. Kaptein, A. Bruggink, and Q. B. Broxterman." Prediction of solid solution formation in a family of diastereomeric salts. A molecular modeling study." Journal of the American Chemical Society, 126:655-662, 2004.

  10. J. Hulliger, M. Losada, C. Gervais, T. Wüst, and F. Budde. "Effects of an external electrical field on the polarization of growing organic crystals: A theoretical study." Chemical Physics Letters, 377:340-346, 2003.

  11. C. Gervais, S. Beilles, P. Cardinael, S. Petit, and G. Coquerel. "Oscillating crystallization in solution between (+) and (-) 5-ethyl-5-methylhydantoin under the influence of stirring." Journal of Physical Chemistry B, 106:646-652, 2002.

  12. C. Gervais and G. Coquerel. "Simple model designed to generate new crystal structures derived from a mother phase. Application to molecular compounds." Acta Crystallographica Section B, 58:662-672, 2002.

  13. F. Dufour, C. Gervais, M.-N. Petit, G. Perez, and G. Coquerel. "Investigations on the reciprocal ternary system (±) 2-phenylpropionic acid / (±) alpha-methylbenzylamine. Impact of an unstable racemic compound on the simultaneous resolution of chiral acids and bases by preferential crystallisation." Journal of the Chemical Society - Perkin Transactions 2, pages 2022-2036, 2001.

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Last update: September 01, 2007