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A rush to explore protein–ligand electrostatic interaction energy with Charger
Vedran Vuković
,
Theo Leduc
,
Zoe Jelić-Matošević
,
Claude Didierjean
,
Frédérique Favier
et al.
Journal articles
hal-03361937v1
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π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
Rumpa Pal
,
Christian Jelsch
,
Koichi Momma
,
Simon Grabowsky
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2022, 78 (2), pp.231-246. ⟨10.1107/S2052520622001457⟩
Journal articles
hal-03633243v1
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A new 1D Zn(II) coordination polymer containing 2-amino-4,6-dimethoxypyrimidine ligand: crystal structure, Hirshfeld surface analysis, and physicochemical studies
Rim Boubakri
,
Christian Jelsch
,
Christine Lucas
,
Frédéric Lefebvre
,
Werner Kaminsky
et al.
Journal articles
hal-03011979v1
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Crystal structure, Hirshfeld surface analysis, and physicochemical studies of a new Cu(II) complex with 2-amino-4-methylpyrimidine
Kacem Klai
,
Sarra Soudani
,
Christian Jelsch
,
Frederic Lefebvre
,
Werner Kaminsky
et al.
Journal articles
hal-02326614v1
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Carbohydrate-based peptidomimetics targeting neuropilin-1: synthesis, molecular docking study and in vitro biological activities
Mylène Richard
,
Alicia Chateau
,
Christian Jelsch
,
Claude Didierjean
,
Xavier Manival
et al.
Journal articles
hal-02356229v1
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Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond
Ayoub Nassour
,
Maciej Kubicki
,
Jonathan Wright
,
Teresa Borowiak
,
Grzegorz Dutkiewicz
et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2014, 70 (2), pp.197-211. ⟨10.1107/S2052520613031375⟩
Journal articles
hal-02365152v1
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Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides
Pavle Mocilac
,
Mark Farrell
,
Alan Lough
,
Christian Jelsch
,
John Gallagher
et al.
Journal articles
hal-02358749v1
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Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors
M. Ahmed
,
Christian Jelsch
,
B. Guillot
,
C. Lecomte
,
S. Domagała
et al.
Journal articles
hal-01719267v1
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Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent
Rajendran Niranjana Devi
,
Christian Jelsch
,
Samuel Israel
,
Emmanuel Aubert
,
Chellam Anzline
et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2017, 73 (1), pp.10-22. ⟨10.1107/S2052520616017844⟩
Journal articles
hal-01710280v1
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Charge density and topological properties of chosen aromatic nitramines
J. Zaleski
,
B. Zarychta
,
Z. Daszkiewicz
,
C. Jelsch
,
C. Lecomte
et al.
Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2005, 61, pp.C424-C425
Journal articles
hal-00022085v1
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The experimental library multipolar atom model refinement of L-aspartic acid
E.E. Bendeif
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C. Jelsch
Journal articles
istex
hal-00207553v1
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High resolution protein crystallography and electrostatic interaction energy computation
A. Lagoutte
,
B. Guillot
,
V. Pichon-Pesme
,
C. Jelsch
,
C. Lecomte
et al.
American Crystallographic Association Meeting, 2005, Orlando, United States
Conference papers
hal-00089628v1
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Charge density and Topological properties of chosen aromatic nitramines
J. Zaleski
,
B. Zarychta
,
Z. Daszkiewcz
,
C. Jelsch
,
C. Lecomte
et al.
2005
Other publications
hal-00089933v1
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Ligand, inhibitor – protein electrostatic energy calculations from ultra high resolution refinement: MoPro refinement program
C. Lecomte
,
C. Jelsch
,
B. Guillot
,
A. Lagoutte
American Crystallograhic Association Meeting, 2005, Floride, United States
Conference papers
hal-00089631v1
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10 Multipole modeling with MoPro and XD
Benoît Guillot
,
Christian Jelsch
,
Piero Macchi
Book sections
hal-03194072v1
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Synthesis, crystal structure determination, DFT calculation and Hirshfeld surface analysis of a new Zn(II) complex with the guaninium ligand
Kacim Klai
,
Christian Jelsch
,
Christine Lucas
,
Frédéric Lefebvre
,
Werner Kaminsky
et al.
Journal articles
hal-03017405v1
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Electrostatic properties of biological macromolecules from transferred experimental electron density of small molecules
Eva Mocchetti
,
Claude Didierjean
,
Christian Jelsch
,
Benoît Guillot
35th Rhine-knee Regiomeeting on structural biology, Oct 2022, Gerardmer, France
Conference papers
hal-03996014v1
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Morphology of the GdVO 4 crystal: first-principles studies
Emiliana-Laura Andreici Eftimie
,
Nicolae M Avram
,
Christian Jelsch
,
Mirela Nicolov
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2020, 76 (5), ⟨10.1107/S2052520620009002⟩
Journal articles
hal-02916039v1
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Synthesis, structural elucidation, spectroscopic and Hirshfeld surface analysis of a new organic cyclohexaphosphate, (C12H19N2)4(Li)2(P6O18)(H2O)4
M. Arbi
,
L. Khedhiri
,
A. Hamdi
,
V. Ferretti
,
Fabrice Lefebvre
et al.
Journal articles
hal-02112122v1
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Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives
Alakbar Huseynzada
,
Christian Jelsch
,
Haji Vahid Akhundzada
,
Sarra Soudani
,
Cherif Ben Nasr
et al.
Journal articles
hal-03781409v1
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Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro
C. Jelsch
,
B. Guillot
,
A. Lagoutte
,
C. Lecomte
Journal of Applied Crystallography, 2005, 38, pp.38-54
Journal articles
hal-00022079v1
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Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis
Rumpa Pal
,
M. M Reddy
,
B. B Dinesh
,
Manjunath A Venkatesha
,
Simon Grabowsky
et al.
Journal articles
hal-02096236v1
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A method to estimate statistical errors of properties derived from charge-density modelling
Bertrand Fournier
,
Benoît Guillot
,
Claude Lecomte
,
Eduardo Escudero-Adán
,
Christian Jelsch
et al.
Journal articles
hal-01819293v1
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Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
Ignacio Chi-Duran
,
Zouaoui Setifi
,
Fatima Setifi
,
Christian Jelsch
,
Bernd Morgenstern
et al.
Journal articles
hal-02355939v1
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Charge density and electrostatic potential analyses in paracetamol
Nouzha Bouhmaida
,
François Bonhomme
,
Benoît Guillot
,
Christian Jelsch
,
Nour Eddine Ghermani
et al.
Journal articles
hal-01713020v1
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Molecular rules for selectivity in lipase-catalysed acylation of lysine
Léna Dettori
,
Christian Jelsch
,
Yann Guiavarc’h
,
Stéphane Delaunay
,
Xavier Framboisier
et al.
Journal articles
hal-01883545v1
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Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
Noureddine Dadda
,
Ayoub Nassour
,
Benoit Guillot
,
Nourredine Benali-Cherif
,
Christian Jelsch
et al.
Journal articles
hal-01710504v1
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Atom interaction propensities of oxygenated chemical functions in crystal packings
Christian Jelsch
,
Yvon Bibila Mayaya Bisseyou
Journal articles
hal-01710501v1
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A Hirshfeld surface analysis, crystal structure and physicochemical studies of zwitterionic complex: 1-(2-hydroxyethyl)piperaziniumtrichlorozincate (II)
S. Soudani
,
E. Jeanneau
,
C. Jelsch
,
Fabrice Lefebvre
,
Cherif Ben Nasr
et al.
Journal articles
hal-01532140v1
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Advances in Charge Density and Electrostatic Interaction Analyses
C. Jelsch
,
A. Lagoutte
,
B. Guillot
,
V. Pichon-Pesme
,
C. Lecomte
et al.
2005
Other publications
hal-00089932v1
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