Christian JELSCH

Christian JELSCH


CNRS Directeur de Recherche, PhD




telephone+33 (0)3 72 74 56 57


fax+33 (0)3 72 74 52 18


courrielchristian.jelsch@univ-lorraine.fr



carriere_icn Carrière:


Doctorat 1989-1993. UPR Biologie Structurale. IBMC. Strasbourg. France

Postdoctorat, 1993-1995. Yale University. Mol. Biol. Biochem. Dept., New Haven. USA.

Postdoctorat. 1995-1996. CNRS. AFMB. Marseille. France.

Chargé de recherche CNRS 1996-2011. LCM3B. Nancy Université. France.

Directeur de recherche CNRS, depuis 2011. CRM2, Université de Lorraine. France.

 



recherche_icn Domaine de recherche:


  • Cristallographie à résolution ultra-haute. Extension des petites molécules aux macromolécules biologiques.
  • Analyse de la densité de charge moléculaire;
  • Développement de la Librairie ELMAM2 d’atomes multipolaires, modélisant la densité électronique des protéines et fonctions chimiques communes.
  • Développement du Logiciel Cristallographique  MoPro  (MOlecular PROperties)
  • Méthodologie en cristallographie
  • Reconnaissance moléculaire.  Liaisons hydrogène. Analyses statistiques des contacts pour l’ingénierie cristalline
  • Crystallogenèse petites molécules et protéines.
  • Biologie Structurale.


mission_icn Mission:


  • co-responsable d’équipe BioMod
  • 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.




publication_icn Publications:


Jelsch, C., Devi, R. N., Noll, B. C., Guillot, B., Samuel, I., & Aubert, E.
Aceclofenac and interactions analysis in the crystal and COX protein active site. / / / 50 days free access : https://authors.elsevier.com/a/1aIjv54JUGyrY
Journal of Molecular Structure (2020) DOI link

Soudani, S., Hajji, M., Mi, J. X., Jelsch, C., Lefebvre, F., Guerfel, T., & Nasr, C. B.
(2020). Synthesis, structure and theoretical simulation of a zinc (II) coordination complex with 2, 3-pyridinedicarboxylate.
Journal of Molecular Structure 1199 (2020) 127015 DOI link

Klai, K., Jelsch, C., Lefebvre, F., Ferretti, V., Nasr, C. B., & Kaabi, K.
Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Zn (II) complex with the 2, 6-dimethylpyrimidin-4-(1H)-one ligand.
Solid State Sciences (2020) 106119 DOI link

Molčanov K., Jelsch C., Landeros B., Hernández-Trujillo J., Wenger E., Stilinović V., Kojić-Prodić B., Escudero-Adán E.
Partially Covalent Two-Electron/Multicentric Bonding between Semiquinone Radicals
Crystal Growth & Design 19 (2019) 391-402 DOI link

Arbi, M., Khedhiri, L., Hamdi, A., Ferretti, V., Lefebvre, F., Jelsch, C., & Nasr, C. B.
Synthesis, structural elucidation, spectroscopic and Hirshfeld surface analysis of a new organic cyclohexaphosphate, (C12H19N2)4(Li)2(P6O18)(H2O)4
Chemical Data Collections 20 (2019) 100188 DOI link

Klai K., Soudani S., Jelsch C., Lefebvre F., Kaminsky W., Fujita W., Ben Nasr C., Kaabi K.
Crystal structure, Hirshfeld surface analysis, and physicochemical studies of a new Cu(II) complex with 2-amino-4-methylpyrimidine
Journal of Molecular Structure 1194 (2019) 297-304 DOI link

Chi-Duran, I., Setifi, Z., Setifi, F., Jelsch, C., Morgenstern, B., Vega, A., Herrera, F, Singh, D.P., Hegetschweiler, K. & Boyaala, R.
Crystal structure and Hirshfeld surface analysis of tris(2,2-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
Acta Crystallographica, Section E: Structure Reports online 75 (2019) 867-871 DOI link

Devi R., Stephen A., Justin P., Saravanan K., Macchi P., Jelsch C.
Topological and electrostatic properties of diclofenac molecule as a non-steroidal anti-inflammatory drug: An experimental and theoretical study
Journal of Molecular Structure 1196 (2019) 42-53 DOI link

Leduc T., Aubert E., Espinosa E., Jelsch C., Iordache C., Guillot B.
Polarization of Electron Density Databases of Transferable Multipolar Atoms
The Journal of Physical Chemistry A 123 (2019) 7156-7170 DOI link

Gallagher J., Farrell M., Hehir N., Mocilac P., Aubert E., Espinosa E., Guillot B., Jelsch C.
At the Interface of Isomorphous Behavior in a 3 × 3 Isomer Grid of Monochlorobenzamides: Analyses of the Interaction Landscapes via Contact Enrichment Studies
Crystal Growth & Design 19 (2019) 6141-6158 DOI link

Boubakri, R., Jelsch, C., Lefebvre, F., Kaminsky, W., Nasr, C. B., & Kaabi, K.
Crystal structure, Hirshfeld surface analysis and physicochemical studies of two new Cu (II) complexes with the ligand 2-amino-6-methylpyrimidin-4-(1H)-one.
Inorganica Chimica Acta (2019) 119289. DOI link

Vuković V., Molčanov K., Jelsch C., Wenger E., Krawczuk A., Jurić M., Androš Dubraja L., Kojić-Prodić B.
Malleable Electronic Structure of Chloranilic Acid and Its Species Determined by X-ray Charge Density Studies
Crystal Growth & Design 19 (2019) 2802-2810 DOI link

Fournier B., Guillot B., Lecomte C., Escudero-Adán E., Jelsch C.
A method to estimate statistical errors of properties derived from charge-density modelling
Acta Crystallographica, Section A: Foundations of Crystallography 74 (2018) 170-183 DOI link

Smirnova E., Acuna-Pares F., Escudero-Adero E., Jelsch C., Lloret-Fillol J.
Synthesis and Reactivity of Copper(I) Complexes Based onC3-Symmetric Tripodal HTIM(PR2)3Ligands
European Journal of Inorganic Chemistry 16 (2018) 2530-2533 DOI link

Mocilac P., Farrell M., Lough A., Jelsch C., Gallagher J.
Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides
Structural Chemistry (2018) 1-12 DOI link

Pal R., Reddy M., Dinesh B., Venkatesha M., Grabowsky S., Jelsch C., Guru Row T.
SynvsAntiCarboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis
The Journal of Physical Chemistry A 122 (2018) 3665-3679 DOI link

Khedhiri L., Hamdi A., Soudani S., Kaminsky W., Lefebvre F., Jelsch C., Wojtaś M., Ben Nasr C.
Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations of a new organic cyclohexaphosphate, (C 10 H 15 N 2 ) 4 (Li) 2 (P 6 O 18 )(H 2 O) 6 link to download: https://authors.elsevier.com/c/1XDPH54JUD6HU
Journal of Molecular Structure 1171 (2018) 429-437 DOI link

Setifi Z., Geiger D., Jelsch C., Maris T., Glidewell C., Mirzaei M., Arefian M., Setifi F.
The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey
Journal of Molecular Structure 1173 (2018) 697-706 DOI link

Nbili W., Kaabi K., Lefebvre F., Fujita W., Jelsch C., Ben Nasr C.
A Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Cu(II) complex with the 1,10-phenanthroline ligand
Journal of Coordination Chemistry (2018) 1-25 DOI link

Hamdi A., Khedhiri L., Kahlaoui M., Soudani S., Ferretti V., Lefebvre F., Jelsch C., Wenger E., Ben Nasr C.
Synthesis, structural characterisations, NMR spectroscopy, Hirshfeld surface analysis and electrochemical study of a new organic cyclohexaphosphate, (C 6 H 7 FN) 4 (Li) 2 (P 6 O 18 ) (H 2 O) 6
Journal of Molecular Structure 1170 (2018) 30-37 DOI link

Dettori L., Jelsch C., Guiavarc’h Y., Delaunay S., Framboisier X., Chevalot I., Humeau C.
Molecular rules for selectivity in lipase-catalysed acylation of lysine
Process Biochemistry (2018) DOI link

Molčanov K., Jelsch C., Landeros B., Hernández-Trujillo J., Wenger E., Stilinović V., Kojić-Prodić B., Escudero-Adán E.
Partially Covalent Two-Electron/Multicentric Bonding between Semiquinone Radicals
Crystal Growth & Design (2018) DOI link

El Glaoui M., El Glaoui M., Jelsch C., Ben Nasr C.
Hirshfeld Surface Analysis, Crystal Structure and Spectroscopic Studies of a New Cu(II) Halocuprate Salt with Protonated N-Amino-Ethyl-Piperazine
Journal of Structural Chemistry 59 (2018) 1610-1618 DOI link

Kacem Klai, Kaabi K, Kaminsky W, Jelsch C, Lefebvre F, Ben Nasr C
A Hirshfeld surface analysis, crystal structure and physicochemical studies of a new Cd(II) complex with the 2-amino-4-methylpyrimidine ligand.
Journal of Molecular Structure 1128 (2017) 378-384 DOI link

W. Nbili, K. Kaabi, W. Ferenc, B. Cristovao, F. Lefebvre, Christian Jelsch, Cherif Ben Nasr
A Hirshfeld surface analysis, supramolecular structure and magnetic properties of a new Cu(II) complex with the 4-amino-6- methoxypyrimidine ligand
Journal of Molecular Structure 1130 (2017) 114-121 PDF Electronic reprint DOI link

Niranjana Devi, R., Jelsch, C., Israel, S., Aubert, E., Anzline, C., & Hosamani, A. A.
Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent
Acta Crystallographica, Section B: Structural Science 73 (2017) 1-13 DOI link

Jelsch C., Bibila Mayaya Bisseyou, Y
Atom interaction propensities of oxygenated chemical functions in crystal packings.
IUCrJ 4 (2017) 158-174 PDF Electronic reprint DOI link

Soudani, S., Jeanneau, E., Jelsch, C., Lefebvre, F., & Nasr, C. B.
Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II).
Journal of Molecular Structure 1146 (2017) 70-79 DOI link

Molcanov, K., Jelsch, C., Wenger, E., Stare, J., Madsen, A.
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.
CrystEngComm 19 (2017) 3898-3901 DOI link

Klai, K., Kaabi, K., Kaminsky, W., Jelsch, C., Lefebvre, F., & Nasr, C. B
A Hirshfeld surface analysis, synthesis, structure and characterization of a new Ni(II) diamagnetic complex with the bidentate ligand homopiperazine
Journal of Molecular Structure 1148 (2017) 412-420 DOI link

El Glaoui, M., El Glaoui, M., Soudani, S., Jelsch, C., Wenger, E., Lefebvre, F., V. Ferretti & Nasr, C. B.
Crystal and geometry-optimized structure, Hirshfeld surface analysis and spectroscopic studies of tetrachlorocuprate and nitrate salts of 1-(2-fluorophenyl)piperazine cations, (C10H15FN2)[CuCl4] (I) and (C10H14FN2)[NO3] (II)
Inorganic Chemistry 86 (2017) 118-127 DOI link

Nassour A., Domagala S., Guillot B., Leduc T., Lecomte C., Jelsch C.
A theoretical-electron-density databank using a model of real and virtual spherical atoms
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73 (2017) 610-625 DOI link

El Glaoui M., El Glaoui M., Jelsch C., Aubert E., Lefebvre F., Ben Nasr C.
A Hirshfeld surface analysis, crystal structure and spectroscopic properties of new Zn(II) complex with N-aminoethylpiperazine ligand
Journal of Molecular Structure 1134 (2017) 538-545 DOI link

Nbili W., Soudani S., Kaabi K., Wojtaś M., Ferretti V., Lefebvre F., Jelsch C., Ben Nasr C.
Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine
Journal of Molecular Structure 1146 (2017) 347-355 DOI link

Gianopoulos C., Zhurov V., Minasian S., Batista E., Jelsch C., Pinkerton A.
Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K
Inorganic Chemistry 56 (2017) 1775-1778 DOI link

Soudani S., Ferretti V., Jelsch C., Lefebvre F., Nasr C.
. Synthesis, structural characterization,Hirshfeld surface analysis and spectroscopic studies of cadmium(II) chloride complex with 4-hydroxy-1-methylpiperidine.
Journal of Solid State Chemistry 237 (2016) 7-13 DOI link

Ahmed M., Nassour A., Noureen S., Lecomte C., Jelsch C.
Experimental and Theoretical charge density analysis of 1, 4-bis (5-hexyl-2-thienyl) butane-1,4 dione: Applications of a virtual atom model.
Acta Crystallographica, Section B: Structural Science 72 (2016) 75-86 DOI link

Meyer B., Guillot B., Ruiz-Lopez M., Jelsch C., Genoni A.
Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability
Journal of Chemical Theory and Computation (2016) DOI link

S. Soudani, E. Jeanneau, C. Jelsch, F. Lefebvre, C. Ben Nasr
A Hirshfeld surface analysis, crystal structure and physicochemical studies of zwitterionic complex: 1-(2-hydroxyethyl)piperaziniumtrichlorozincate (II)
Inorganic Chemistry Communications 70 (2016) 65-70 DOI link

S. Soudani a, E. Jeanneau b, C. Jelsch c, F. Lefebvre d, C. Ben Nasr
Structural, crystal structure, Hirshfeld surface analysis and physicochemical studies of a new chlorocadmate template by 1-(2-hydroxyethyl)piperazine
Journal of Molecular Structure 1123 (2016) 66-74 PDF Electronic reprint DOI link

Elwira Chrobak, Ewa Bębenek, Monika Kadela-Tomanek, Małgorzata Latocha, Christian Jelsch, Emmanuel Wenger and Stanisław Boryczka
Betulin Phosphonates; Synthesis, Structure, and Cytotoxic Activity
Molecules 21 (2016) 1123 DOI link

Richard M., Chateau A., Jelsch C., Didierjean C., Manival X., Charron C., Maigret B., Barberi-Heyob M., Chapleur Y., Boura C., Pellegrini-Moïse N.
Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities
Bioorganic & Medicinal Chemistry 24 (2016) 5315-5325 DOI link

Soudani S., Jeanneau E., Jelsch C., Lefebvre F., Ben Nasr C.
A hirshfeld surface analysis, crystal structure and physicochemical characterization of 1-ethylpiperazinium trichlorocadmate(II)
Solid State Sciences 57 (2016) 49-55 DOI link

Soudani S., Zeller M., Jelsch C., Lefebvre F., Ben Nasr C.
Structural, Hirshfeld surface and spectroscopic studies of the noncentrosymmetric 1-ethylpiperazinediium pentachloroantimonate (III) monohydrate
Solid State Sciences 58 (2016) 94-100 DOI link

Zarychta B., Lyubimov A., Ahmed M., Munshi P., Guillot B., Vrielink A., Jelsch C.
Cholesterol oxidase: ultra high resolution crystal structure and multipolar atom model based analysis.
Acta Crystallographica, Section D: Biological Crystallography 71 (2015) 954-968 PDF Electronic reprint DOI link

Jelsch C., Soudani S., Ben Nasr C.
Likelihood of atom-atom contacts in crystal structures of halogenated organic compounds.
IUCrJ 2 (2015) 327-340 DOI link

Molčanov K., Stare J., Kojić-Prodić B., Lecomte C., Dahaoui S., Jelsch C., Wenger E., Šantić A., Zarychta B.
A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study in the crystal of potassium hydrogen chloranilate dihydrate
CrystEngComm (2015) DOI link

Soudani S., Ferretti V., Jelsch C., Lefebvre F., Ben Nasr C.
Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic studies of noncentrosymmetric (S)nicotiniumtrichloridozincate monohydrate complex
Inorganic Chemistry Communications 61 (2015) 187-192 DOI link

Soudani S., Mi J.-X., Lefebvre F., Jelsch C., Ben Nasr C.
Synthesis and physico-chemical studies of a novel layered structure with a heptanuclear Cd complex:(C 9 N 4 H 28) Cd 7 (H 2 O) 2 Cl 18· nH 2 O (n= 5.89)
Journal of Molecular Structure 1084 (2015) 46-54 DOI link

Nassour A., Kubicki M., Wright J., Borowiak T., Dutkiewicz G., Lecomte C., Jelsch C.
Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70 (2014) 197-211 PDF Electronic reprint DOI link

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

Soudani S., Aubert E., Wenger E., Jelsch C., Gautier-Luneau I., Ben Nasr C.
Poly[diaquatris(μ 6 -4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylato)tripotassium]
Acta Crystallographica Section E Structure Reports Online 70 (2014) m174-m175 DOI link

Soudani S, Zeller M., Wenger E., Jelsch C., Lefebvre F., Ben Nasr C.
Pseudo-symmetry, rotation- and inversion-twinning of a structure with dinuclear and trinuclear Cd complexes. CP-MAS-NMR and IR spectroscopies characterization.
Journal of Molecular Structure 1075 (2014) 442-449

Soudani S., Wenger E., Jelsch C., Ben Nasr C.
Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
Acta Crystallographica Section E Structure Reports Online 70 (2014) o747-o748 DOI link

Soudani S., Aubert E., Jelsch C., Ben Nasr C.
Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.
Acta Crystallographica, Section E: Structure Reports 70 (2014) 913-914 DOI link

Soudani S., Kefi R., Jelsch C., Wenger E., Ben Nasr C.
o-Phenylenediaminium chloride nitrate
Acta Crystallographica, Section E: Structure Reports online E69 (2013) o600 DOI link

Soudani S., Aubert E., Jelsch C., Ben Nasr C.
The organic-inorganic hybrid material 1-cyclohexylpiperazine-1,4-diium tetrachloridozincate
Acta Crystallographica, Section C: Crystal Structure Communications C69 (2013) DOI link

Ahmed M., Jelsch C., Guillot B., Lecomte C., Domagała S.
Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors
Crystal Growth & Design 13 (2013) 315-325 PDF Electronic reprint DOI link

Ahmed M., Yar M., Nassour A., Guillot B., Lecomte C., Jelsch C.
Experimental and Theoretical Charge Density Analysis of a Bromoethyl Sulfonium Salt
The Journal of Physical Chemistry A 117 (2013) 14267-14275 PDF Electronic reprint DOI link

Elias M., Liebschner D., Koepke J., Lecomte C., Guillot B., Jelsch C., Chabriere E.
Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase
BMC Research Notes 6 (2013) 308 PDF Electronic reprint DOI link

Brezgunova M., Aubert E., Dahaoui S., Fertey P., Lebègue S., Jelsch C., Ángyán J., Espinosa E.
Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds
Crystal Growth & Design 12 (2012) 5373-5386 DOI link

Bibila Mayaya Bisseyou Y., Bouhmaida N., Guillot B., Lecomte C., Lugan N., Ghermani N., Jelsch C.
Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye
Acta Crystallographica, Section B: Structural Science B68 (2012) 646-660 PDF Electronic reprint DOI link

Poulain-Paul A., Nassour A., Jelsch C., Guillot B., Kubicki M., Lecomte C.
A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors
Acta Crystallographica, Section A: Foundations of Crystallography 68 (2012) 715-728 PDF Electronic reprint DOI link

Dadda N., Nassour A., Guillot B., Benali-Cherif N., Jelsch C.
Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
Acta Crystallographica, Section A: Foundations of Crystallography 68 (2012) 452-463 PDF Electronic reprint DOI link

Domagała S., Fournier B., Liebschner D., Guillot B., Jelsch C.
An improved experimental databank of transferable multipolar atom models - ELMAM2. Construction details and applications.
Acta Crystallographica, Section A: Foundations of Crystallography 68 (2012) 337-351 PDF Electronic reprint DOI link

Zarychta B., Zaleski J., Kyzioł J., Daszkiewicz Z., Jelsch C.
Charge-density analysis of 1-nitroindoline: refinement quality using freeRfactors and restraints
Acta Crystallographica, Section B: Structural Science 67 (2011) 250-262 PDF Electronic reprint DOI link

Domagała S., Munshi P., Ahmed M., Guillot B., Jelsch C.
Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study
Acta Crystallographica, Section B: Structural Science 67 (2011) 63-78 PDF Electronic reprint DOI link

Chambrier M.-H., Bouhmaida N., Bonhomme F., Lebègue S., Gillet J.-M., Jelsch C., Ghermani N.
Electron and Electrostatic Properties of Three Crystal Forms of Piracetam
Crystal Growth & Design 11 (2011) 2528-2539 PDF Electronic reprint DOI link

Bąk J., Domagała S., Hübschle C., Jelsch C., Dittrich B., Dominiak P.
Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases
Acta Crystallographica, Section A: Foundations of Crystallography 67 (2011) 141-153 PDF Electronic reprint DOI link

Aubert E., Lebègue S., Marsman M., Bui T., Jelsch C., Dahaoui S., Espinosa E., Ángyán J.
Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model
Journal of Physical Chemistry A 115 (2011) 14484-14494 DOI link

Liebschner D., Jelsch C., Espinosa E., Lecomte C., Chabrière E., Guillot B.
Topological Analysis of Hydrogen Bonds and Weak Interactions in Protein Helices via Transferred Experimental Charge Density Parameters
Journal of Physical Chemistry A 115 (2011) 12895-12904 DOI link

Paul A., Kubicki M., Jelsch C., Durand P., Lecomte C.
R-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z' = 2.
Acta Crystallographica, Section B: Structural Science 67 (2011) 365-378 PDF Electronic reprint DOI link

Paul A., Kubicki M., Kubas A., Jelsch C., Fink K., Lecomte C.
Charge Density Analysis of 2-Methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: An Experimental and Theoretical Study of C≡N···C≡N Interactions.
Journal of Physical Chemistry A 115 (2011) 12941-12952 PDF Electronic reprint DOI link

Ahmed M., Noureen S., Gros P., Guillot B., Jelsch C.
2,2'-(Ethane-1,2-diyl)bis[2-(5-bromothiophen-2-yl)-1,3-dioxolane] at 100 K refined using a multipolar atom model.
Acta Crystallographica, Section C: Crystal Structure Communications 67 (2011) o329-o333 DOI link

Fukin G., Baranov E., Jelsch C., Guillot B., Poddel’sky A., Cherkasov V., Abakumov G.
Experimental and Theoretical Investigation of Topological and Energetic Characteristics of Sb Complexes Reversibly Binding Molecular Oxygen.
Journal of Physical Chemistry A 115 (2011) 8271-8281 PDF Electronic reprint DOI link

Ejsmont K., Boeglin J, Didierjean C., Guichard G. & Jelsch C.
5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model.
Acta Crystallographica, Section C: Crystal Structure Communications 66 (2010) o292-o294

Munshi P, Jelsch C*, Hathwar VR, Row TNG
Experimental and theoretical charge density analysis of polymorphic structures: case of coumarin 314 dye.
10 (2010) 1516-1526 PDF Electronic reprint DOI link

N. Bouhmaida, F. Bonhomme, B. Guillot, C. Jelsch & N. E. Ghermani
Charge density and electrostatic potential analyses in paracetamol
Acta Crystallographica, Section B: Structural Science 65 (2009) 363-374

Krzysztof Ejsmont, Jean-Pierre Joly, Emmanuel Wenger, Benoit Guillot & Christian Jelsch
4-Benzoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model
Acta Crystallographica, Section C: Crystal Structure Communications 65 (2009) 342-344

FOURNIER B., BENDEIF E.-E., GUILLOT B., PODJARNY A., LECOMTE C and JELSCH C.
Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase
Journal of the American Chemical Society 131 (2009) 10929-10941 DOI link

Liebschner, D., Elias, M., Moniot, S., Fournier, B., Scott, K., Jelsch, C., Guillot, B., Lecomte, C., Chabrière, E.
Elucidation of the Phosphate Binding Mode of DING Proteins Revealed by Subangstrom X-ray Crystallography
Journal of the American Chemical Society 131 (2009) 7879-7886 DOI link

Guillot, B., Jelsch, C., Podjarny, A. & Lecomte, C.
Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case Acta Cryst.
Acta Crystallographica, Section D: Biological Crystallography 64 (2008) 567-588 PDF Electronic reprint

Sławomir Domagała and Christian Jelsch
Optimal local axes and symmetry assignment for charge-density refinement
Journal of Applied Crystallography 41 (2008) 1140-1149 PDF Electronic reprint

ZARYCHTA B., PICHON PESME V., GUILLOT B., LECOMTE C., JELSCH C.
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures
Acta Crystallographica, Section A: Foundations of Crystallography 63 (2007) 108-125 PDF Electronic reprint

EJSMONT K., JOLY J.P., WENGER E. and JELSCH C.
The crystal structure of (2S,3S)-2-N, N-dibenzylaminobutane-1,3-diol refined using a multipolar atom model
Acta Crystallographica, Section C: Crystal Structure Communications C63 (2007) 0-0

BENDEIF E.-E and JELSCH C.
The experimental library multipolar atom model refinement of L-aspartic acid
Acta Crystallographica, Section C: Crystal Structure Communications C63 (2007) o361-o364 PDF Electronic reprint

K. Ejsmont, J.-P. Joly, E. Wenger and C. Jelsch
2S,3S)-2-(N,N-Dibenzylamino)butane-1,3-diol refined using a multipolar atom model
Acta Crystallographica, Section C: Crystal Structure Communications C64 (2007) o18-o20 PDF Electronic reprint

LECOMTE C., GUILLOT B.. JELSCH C., PODJARNY A.
Frontier example in experimental charge density research: experimental electrostatics of proteins
International Journal of Quantum Chemistry 101 (2005) 624-634

LECOMTE C., AUBERT E., LEGRAND V., PORCHER F., PILLET S., GUILLOT B., JELSCH C.
Charge density research: from inorganic and molecular materials to proteins
Zeitschrift fuer Kristallographie (2005) 373-384 PDF Electronic reprint

JELSCH C., GUILLOT B., LAGOUTTE A., LECOMTE, C.
Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro
Journal of Applied Crystallography 38 (2005) 38-54 PDF Electronic reprint

LECOMTE C, GUILLOT B, MUZET N, PICHON PESME V, JELSCH C.
Ultra-high-resolution X-ray structure of proteins
Cellular and Molecular Life Sciences 61 (2004) 774-782

PICHON PESME V., JELSCH C., GUILLOT B., LECOMTE C.,
A comparison between experimental and theoretical aspherical atom scattering factors for large molecules charge density refinement
Acta Crystallographica, Section A: Foundations of Crystallography A60 (2004) 204-208

GUILLOT B., MUZET N., ARTACHO B., LECOMTE C. & JELSCH C.
Experimental and theoretical electron density studies in large molecules: NAD+, -Nicotinamide adenine dinucleotide
Journal of Physical Chemistry 107 (2003) 9109-9121

LIU Q., MAIKUN TENG Q.H., WEEKS C.M., JELSCH C., ZHANG R. and NIU L.
The crystal structure of a novel, inactive, lysine 49 PLA2 from Agkistrodon acutus Venom: an ultrahigh resolution, ab initio structure determination
Journal of Biological Chemistry 278 (2003) 41400-41408

SCHMIDT A, JELSCH C., OSTERGAARD P., RYPNIEWSKI W. and LAMZIN VS.
Trypsin Revisited: crystallography at (sub) atomic resolution and quantum chemistry revealing details of catalysis
Journal of Biological Chemistry 278 (2003) 43357-43362

JELSCH C.
Structure des protéines par diffraction des rayons X et application aux problèmes d\'allergie alimentaire
Alim\'Inter 8 (2003) 129-133

KUBICKI M., BOROWIAC T., DUTKIEWICZ G., SOUHASSOU M., JELSCH C. & LECOMTE C.
Experimental electron density of 1-phenyl-4-nitroimidazole and topological analysis of C-H...O and C-H...N hydrogen bonds
Journal of Physical Chemistry 106 (2002) 3706-3714

TALEB M., DIDIERJEAN C., JELSCH C., MANGEOT J.P. & AUBRY A.
Equilibrium kinetics of lysozyme crystallization under an external electric field
Journal of Crystal Growth 232 (2001) 250-255

GUILLOT R., MUZET N., DAHAOUI S., LECOMTE C. & JELSCH C.
Experimental and theoretical charge density of DL-alanyl- methionine
Acta Crystallographica, Section B: Structural Science B57 (2001) 567-578 PDF Electronic reprint

GUILLOT B., VIRY L., GUILLOT R., LECOMTE C. & JELSCH C.
Refinement of proteins at subatomic resolution with MOPRO
Journal of Applied Crystallography 34 (2001) 214-223 PDF Electronic reprint

JELSCH C.
Sparsity of the normal matrix in the refinement of proteins at atomic and subatomic resolution
Acta Crystallographica, Section A: Foundations of Crystallography A57 (2001) 558-570 PDF Electronic reprint

GUILLOT B., LECOMTE C., GUILLOT R., COUSSON A.,SCHERF C. & JELSCH C.
High resolution neutron structure of nicotinamide adenine dinuclotide
Acta Crystallographica, Section D: Biological Crystallography D57 (2001) 981-989 PDF Electronic reprint

HOUSSET D., BENABICHA F., PICHON PESME V., JELSCH C., MAIERHOFER A., DAVID S., FONTECILLA CAMPS J. C. & LECOMTE C.
Towards the charge density study of proteins : a room temperature scorpion toxin structure at 0.96 Å resolution as a first test case
Acta Crystallographica, Section D: Biological Crystallography D56 (2000) 151-160 PDF Electronic reprint

JELSCH C., TEETER M.M., LAMZIN V., PICHON PESME V., BLESSING R.H. & LECOMTE C.
Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin
Proceedings of the National Academy of Sciences 97 (2000) 3171-3176

BENABICHA F., PICHON PESME V., JELSCH C., LECOMTE C. & KHMOU A.
Experimental charge density and electrostatic potential of Glycyl-L-threonine dihydrate
Acta Crystallographica, Section B: Structural Science B56 (2000) 155-165

GUILLOT B., JELSCH C. & LECOMTE C.
Crystal structure of the oxydized form of nicotinamide adenine dinucleotide
Acta Crystallographica, Section C: Crystal Structure Communications C56 (2000) 726-728 PDF Electronic reprint

FERNANDEZ SERRA M.V., JUNQUERA J., JELSCH C., LECOMTE C. & ARTACHO E.
Electron density in the peptide bonds of crambin
Solid State Communications 116 (2000) 395-400