Christian JELSCH

Christian JELSCH

CNRS Director of Research, PhD


telephone+33 (0)3 72 74 56 57

fax+33 (0)3 72 74 52 18

recherche_icn Research field:

  • Crystallography at Ultra High Resolution: Extension from small molecules to Macromolecules.
  • Charge Density Analysis. Development of a Database of Atomic Charges and Electron Density
  • Parameters
  • Development of Crystallographic Software MoPro (MOlecular PROperties)
  • Methodology in Crystallography.
  • Molecular recognition, Hydrogen bonding.
  • Protein Crystallogenesis & Structural Biology
  • Statistical tools for crystal engineering

mission_icn Mission:

  • 2011- CNRS Director of Researcher at CRM2 laboratory. Nancy France
  • 1996-2011 CNRS Researcher at LCM3B Nancy France
  • 1995-96 Postdoctoral Researcher CNRS Marseille France
  • Architecture et Fonction des Macromolécules Biologiques
  • 1993-95 Postdoctoral Researcher, Yale University New Haven CT USA
  • Molecular Biology and Biochemistry Department
  • 1988-93 PhD at CNRS IBMC Laboratoire de Biologie Structurale Strasbourg France
  • 1988 Diploma Ingénieur Ecole Centrale Paris, Chemical Enginering Option.

pub_icn Publications significatives

87) Nassour, A., Domagala, S.,  Guillot, B., Leduc, T &, Lecomte & Jelsch C*.. (2017)  Acta Cryst. B73, 610–625. A theoretical-electron-density databank using a model of real and virtual spherical atoms.


83) Molcanov, K.*, Jelsch, C.*, Wenger, E., Stare, J., Madsen, A. Ø., & Kojic-Prodic, B. (2017). CrystEngComm. 19, 3898 – 3901, Experimental evidence of 3-centre, 2-electron covalent bond character of the central OHO fragment on the Zundel cation in crystals of Zundel nitranilate tetra-hydrate.


82)  Jelsch C* & Guillot B. 2017. Acta Cryst. B73, 136–137. Directionnal halogen bonds.


81)  Jelsch C*., Bibila Mayaya Bisseyou, Y.  2017, IUCrJ 4, 158-174.   Atom interaction propensities of oxygenated chemical functions in crystal packings.


80)  Devi Rajendran, N., Jelsch, C.*, Samuel, I., Aubert, E., Chellam, A., Hosamani, A. A. 2017, Acta Cryst B73, 1-13. Charge density analysis of Metformin Chloride, a biguanide anti-hyperglycemic agent.


78)  Richard M, Chateau A, Jelsch C, Didierjean C, Manival X, Charron C, Maigret B, Barberi-Heyob M, Chapleur Y, Boura C, Pellegrini-Moïse N. 2016, Bioorg Med Chem. 24, 5315-5325.

Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities


73) Meyer, B., Guillot, B., Ruiz-Lopez, M. F., Jelsch, C. & Genoni, A. (2016). J. Chem. Theory Comput. 12 , 1068–1081,  Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability


71) Ahmed M, Nassour A, Noureen S, Lecomte C & Jelsch C.*   Acta Cryst. B. 2016. B72, 75-86. Experimental and Theoretical charge density analysis of 1,4-bis (5-hexyl-2-thienyl) butane-1,4 dione: Applications of a virtual atom model.


69)  Molčanov K*,  Stare J,  Kojić-Prodić B,  Lecomte C, Dahaoui S, Jelsch C*, Wenger E, Šantić A, Zarychta B.  Cryst. Eng. Comm. 2015, 17, 8645-8656  A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study in the crystal of potassium hydrogen chloranilate dihydrate


67)  Jelsch, C.*, Soudani, S., Ben Nasr C. J. (2015). IUCr J, | 327-340

Likelihood of atom–atom contacts in crystal structures of halogenated organic compounds.


66)  Zarychta, B., Lyubimov, A., Ahmed, M., Munshi, P., Guillot, B., Vrielink, A. & Jelsch, C.*  Acta Cryst. D. 2015. D71, 954-968. Cholesterol oxidase: ultra high resolution crystal structure and multipolar atom model based analysis.


64)  Jelsch, C.*, Ejsmont C.  Huder, L.  IUCrJ  (2014). 1, 119-128. The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis


63) Nassour, A., Kubicki, M., Wright, J., Borowiak, T., Dutkiewicz, G., Lecomte & Jelsch, C*. Acta Cryst B70. (2014). 197-211   Charge density analysis using a multipolar atoms and a spherical charges model: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted-hydrogen-bond.


62) Ahmed, M., Yar M., Nassour, A., Guillot, B., Lecomte C. & Jelsch C. * J. Phys. Chem. A, 2013, 117 , 14267–14275.  Experimental and Theoretical Charge Density Analysis of a Bromoethyl Sulfonium Salt


60) Elias, M, Liebschner, D., Koepke, J., Lecomte, C., Guillot, B., Jelsch C. & Chabriere E.BioMedCentral Res. Notes.2013, 6:308. Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase.


59) Ahmed M, Jelsch C, Guillot B, Lecomte C, Domagała S.* Crystal Growth Design. 2013., 13, 315–325.  Relationship between stereochemistry and charge density in hydrogen bonds with oxygen acceptors.


58) Brezgunova M.E., Emmanuel Aubert E., Dahaoui, S., Fertey P.,  Lebègue S., Jelsch C, Angyan J.G., Espinosa E. Cryst. Growth Des. 2012, 12, 5373−5386. Charge Density Analysis and Topological Properties of Hal3 Synthons and their Comparison with Competing Hydrogen Bonds


57) Bibila Mayaya Bisseyou Y, Bouhmaida N,  Guillot B, Lecomte C, Lugan N, Ghermani NE &, a    Jelsch C.*  2012. Acta Cryst B. B68, 646-660. Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye

56)  Poulain-Paul A, Nassour A, Jelsch C, Guillot B, Kubicki M & Lecomte C.  Acta Cryst. A.  (2012). A68, 715-728.  A critical analysis of dipole moment calculations as obtained from experimental and theoretical structure factors.

55)  Dadda N, Nassour A, Guillot B, Benali-Cherif N & Jelsch C.*   Acta Cryst. (2012). A68, 452-463. Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model


54) Domagala S.,  Fournier B,  Liebschner D.,  Guillot B. and  Jelsch C*  Acta Cryst. (2012). A68, 337-351. An improved experimental databank of transferable multipolar atom models – ELMAM2.  Construction details and applications.


52) Liebschner D., Jelsch C., Espinosa E., Lecomte C., Chabrière E. & Guillot B.  (2011) J. Phys. Chem. A,  115. 12895–12904. Topological Analysis of Hydrogen Bonds and Weak Interactions in Protein Helices via Transferred Experimental Charge Density Parameters


51) Paul, A., Kubicki M., Jelsch C., Durand P. & Lecomte C. (2011). R-free factor and experimental charge-density analysis of 1-(2′-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z’ = 2. Acta Cryst. (2011). B67, 365-378.


47) Zarychta B., Zaleski J., Kyzioł J., Daszkiewicz Z. & Jelsch C*. Acta Cryst. (2011). B67, 250–262. Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints


46) Chambrier M.H., Bouhmaida N., Bonhomme F., Lebegue S., Gillet J.M., Jelsch C. & Ghermani N.E. Electron and Electrostatic Properties of Three Crystal Forms of Piracetam. Crystal Growth & Design. 2011, 11, 2528–2539.


45)  Domagala S,  Munshi P,  Ahmed M,  Guillot B & Jelsch C.* Acta Cryst. (2011). B67. 63-78. Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study.


44) Bak JM,  Domagała S, Huebschle C, Jelsch C, Dittrich B & Dominiak PM. Acta Cryst. (2011). A67. A67, 141-153. Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.


42) Munshi P,  Jelsch C*, Hathwar VR, Row TNG. 2010. Crystal growth & Design. (2010) 10, 1516-1526. Experimental and theoretical charge density analysis of polymorphic structures: case of coumarin 314 dye.


41) Liebschner D., Elias, M., Moniot, S., Fournier, B., Scott K., Jelsch, C., Guillot, B., Lecomte C. & Chabrière E.* (2009). J. Am. Chem. Soc. 131, 7879–7886. Elucidation of the Phosphate Binding Mode of DING Proteins Revealed by Sub-angstrom X-ray Crystallography


40) Fournier B., Bendeif E.E., Guillot B., Podjarny A., Lecomte C. & Jelsch C.* (2009). J. Am. Chem. Soc. 131, 10929–10941. Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase


39) Bouhmaida N., Bonhomme F., Spasojević-de Biré A., Guillot B., Jelsch C. & Ghermani N.E.. (2009) Acta Cryst. B65, 363-374.  Charge density and electrostatic forces in paracetamol.



37) Domagala S. & Jelsch C.* (2008) J. Appl. Cryst. 41. Optimal local axes and symmetry assignment for charge-density refinement.


36) Guillot B., Jelsch C.*, Podjarny A. & Lecomte C. (2008) Acta Cryst. D.  D64, 567-588. Charge density analysis of a protein structure at subatomic resolution: the human Aldose Reductase case.


33) -44llZarychta, B., Pichon-Pesme, V., Guillot, B., Lecomte, C. & Jelsch., C*.  (2007). Acta Cryst. A63, 108-125. On the application of an experimental multipolar pseudo-atom library for accurate refinement of small molecule and protein crystal structures.



31) Jelsch, C.*,  Guillot, B., Lagoutte, A. & Lecomte, C., (2005). J. Appl. Cryst. 38, 38-54. Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro


28) Lecomte C, Guillot B, Muzet N, Pichon-Pesme V, Jelsch C. Cell Mol Life Sci. (2004), 61, 774-82. Review.   Ultra-high-resolution X-ray structure of proteins.


27) Andrea Schmidt, Christian Jelsch, Peter Østergaard, Wojciech Rypniewski & Victor S. Lamzin. J. Biol. Chem. (2003). 278, 43357-43362.  Trypsin Revisited: crystallography at (sub) atomic resolution and quantum chemistry revealing details of catalysis.


26)  Guillot B,  Muzet N,  Artacho E, Lecomte C, Jelsch C.*

  1. Phys. Chem. B (2003). 107. 9109-9121. Experimental and  Theoretical  Electron Density Studies in Large Molecules :  NAD+, beta-Nicotinamide Adenine  Dinucleotide


25)  Muzet M, Guillot B, Jelsch C & Lecomte C.*  Proc. Natl. Acad. Sci. USA (2003), 100: 8742-8747.  On the Electrostatic Complementarity in a Human Aldose Reductase / NADP+ / Inhibitor Complex as derived from First-Principles Calculations and Ultra-High Resolution Crystallography


24)  Liu Q, Huang Q, Teng M, Weeks CM, Jelsch C, Zhang R & Niu L.* (2003).  J. Biol. Chem. 278: 41400 – 41408. The Crystal Structure of a Novel, Inactive, Lysine 49 PLA2 from Agkistrodon acutus Venom: an Ultrahigh Resolution, ab Initio Structure Determination.


22)  Kubicki M., Borowiak T., Dutkiewicz G., Souhassou M., Jelsch C. & Lecomte C.*

Experimental electron density of 1-phenyl-4-nitro-imidazole and topological analysis of C-H···O and C-H···N hydrogen bonds.  J. Phys. Chem. B.  (2002). 106. 3706-3714.


20)  Jelsch C.   Acta Cryst.  (2001).  A57. 558-570.   Sparsity of the normal matrix in the refinement of proteins at atomic and subatomic resolution.


19) Guillot R., Muzet N., Dahaoui S., Lecomte C. & Jelsch C.* Acta Cryst (2001). B57. 567-578. Experimental and Theoretical Charge density of  dl- Alanyl-Methionine.


18)  Guillot B., Viry L., Guillot R., Lecomte C. & Jelsch C.*  J. Applied Crystallography (2001). 34, 214-223.   Refinement of proteins at subatomic resolution with  MOPRO.


17)  Guillot B.,  Lecomte C.,  Cousson A., Scherf C. &  Jelsch C*.  Acta Cryst. (2001) D57, 981-989.   High-resolution neutron structure of nicotinamide adenine dinucleotide.


16)  Taleb M., Didierjean C., Jelsch C., Mangeot J.P. & Aubry A.

Journal of Crystal Growth. (2001). 232, 250-55..

Equilibrium kinetics of lysozyme crystallization under an external electric field.


15)  Fernandez-Serra M.V., Junquera J., Jelsch C., Lecomte C. & Artacho E

Solid State Communications. (2000)  116, 395-400.

Electron density in the peptide bonds of crambin


13)  Jelsch C., Teeter M.M.   Lamzin V., Pichon-Pesme V.,  Blessing R.H. & Lecomte C.* 

Proc. Natl. Acad. Sci. USA. (2000)  97, 3171-3176 .   Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.


11) Housset D., Benabicha F., Pichon-Pesme V., Jelsch C., Maierhofer A.,  David S.,  Fontecilla-Camps J.C. & Lecomte C.    Acta Cryst.  (2000). D56, 151-160.

Towards the charge density of proteins: a scorpion toxin at 0.96 A resolution as a first test case.


10)  Aubry A., Taleb M., Mangeot J.P., Didierjean C., Jelsch C. & Capelle B.

Biochimie FEBS, (1999), 6, s148.

Crystallization of biological macromolecules under an external electric field


8)  Taleb M., Didierjean C., Jelsch C., Mangeot J.P., Capelle B. & Aubry A. J. Crystal Growth. (1999) 200. 575-582.   Crystallization of proteins under an external electric field.


6) Jelsch C.*, Pichon-Pesme V. & Lecomte C. & Aubry A.   Acta Cryst. (1998). D54, 1306-1318. Transferability of multipole charge density parameters : Application to very high resolution oligopeptide and protein structures.


5) Jelsch C., Longhi S., Cambillau C.   Proteins, Struct. Funct. & Genet. (1998) 31: 320-333.

Packing forces in 9 crystal forms of cutinase.


3) Jelsch C, Mourey L, Masson JM & Samama JP. Proteins: structure, function & genetics. (1993), 16, 364-383. Crystal structure of Escherichia coli TEM1 beta-lactamase at 1.8 Å.