Selection of publications referring to MoPro Software

Reprints on MoPro / MoProViewer

Leduc, T., Aubert, E., Espinosa, E., Jelsch, C., Iordache, C., & Guillot, B. (2019). Polarization of Electron Density Databases of Transferable Multipolar Atoms. The Journal of Physical Chemistry A, 123(32), 7156-7170. PDF

Fournier, B., Guillot, B., Lecomte, C., Escudero-Adán, E. C., & Jelsch, C. (2018). A method to estimate statistical errors of properties derived from charge-density modelling. Acta Crystallographica Section A: Foundations and Advances, 74(3), 170-183. PDF

Jelsch, C., & Bibila Mayaya Bisseyou, Y. (2017). Atom interaction propensities of oxygenated chemical functions in crystal packings. IUCrJ, 4(2), 158-174. PDF

Nassour, A., Domagala, S., Guillot, B., Leduc, T., Lecomte, C., & Jelsch, C. (2017). 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(4), 610-625. PDF

Zarychta, B., Lyubimov, A., Ahmed, M., Munshi, P., Guillot, B., Vrielink, A., & Jelsch, C. (2015). Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis. Acta Crystallographica Section D: Biological Crystallography, 71(4), 954-968. PDF

Domagała, S., Fournier, B., Liebschner, D., Guillot, B., & Jelsch, C. (2012). An improved experimental databank of transferable multipolar atom models–ELMAM2. Construction details and applications. Acta Crystallographica Section A: Foundations of Crystallography, 68(3), 337-351. PDF

Zarychta, B., Zaleski, J., Kyzioł, J., Daszkiewicz, Z., & Jelsch, C. (2011). Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints. Acta Crystallographica Section B: Structural Science, 67(3), 250-262. PDF

Domagała, S., Munshi, P., Ahmed, M., Guillot, B., & Jelsch, C. (2011). Structural analysis and multipole modelling of quercetin monohydrate–a quantitative and comparative study. Acta Crystallographica Section B: Structural Science, 67(1), 63-78. PDF

Guillot, B., Jelsch, C., Podjarny, A., & Lecomte, C. (2008). Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case. Acta Crystallographica Section D: Biological Crystallography, 64(5), 567-588. PDF

Domagała, S., & Jelsch, C. (2008). Optimal local axes and symmetry assignment for charge-density refinement. Journal of Applied Crystallography, 41(6), 1140-1149. PDF

Zarychta, B., Pichon-Pesme, V., Guillot, B., Lecomte, C., & Jelsch, C. (2007). 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(2), 108-125. PDF

Jelsch, C., Guillot, B., Lagoutte, A., & Lecomte, C. (2005). Advances in protein and small-molecule charge-density refinement methods using MoPro. Journal of applied crystallography, 38(1), 38-54. PDF

Guillot, B., Viry, L., Guillot, R., Lecomte, C., & Jelsch, C. (2001). Refinement of proteins at subatomic resolution with MOPRO. Journal of applied crystallography, 34(2), 214-223. PDF
 
 

Selection of publications

Takaba, K., Takeda, K., Kosugi, M., Tamada, T., & Miki, K. (2017).
Distribution of valence electrons of the flavin cofactor in NADH-cytochrome b5 reductase.
Scientific Reports, 7.

Owczarzak, A., Grześkiewicz, A. M., & Kubicki, M. (2017). Experimental studies of charge density distribution in the crystals of cytisine and N-methylcytisine. Inside the Fake Tobacco. Structural Chemistry, 1-9.

Gianopoulos, C. G., Zhurov, V. V., Minasian, S. G., Batista, E. R., Jelsch, C., & Pinkerton, A. A. (2017). Bonding in Uranium (V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K. Inorganic Chemistry, 56(4), 1775-1778.

Owczarzak, A., Grześkiewicz, A. M., & Kubicki, M. (2017). Experimental studies of charge density distribution in the crystals of cytisine and N-methylcytisine. Inside the Fake Tobacco. Structural Chemistry, 1-9.

Niranjana Devi, R., Jelsch, C., Israel, S., Aubert, E., Anzline, C., & Hosamani, A. A. (2017). Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 73(1), 10-22.

Wall, M. E. (2016). Quantum crystallographic charge density of urea. IUCrJ, 3(4), 237-246.
Hirano, Y., Takeda, K., & Miki, K. (2016).
Charge-density analysis of an iron–sulfur protein at an ultra-high resolution of 0.48 Å. Nature, 534(7606), 281-284.

Howard, E. I., Guillot, B., Blakeley, M. P., Haertlein, M., Moulin, M., Mitschler, A., … & Petrova, T. (2016). High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP–oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution. IUCrJ, 3(2), 115-126.

Escudero‐Adán, E. C., Bauzá, A., Frontera, A., & Ballester, P. (2015).
Nature of Noncovalent Carbon‐Bonding Interactions Derived from Experimental Charge‐Density Analysis. ChemPhysChem, 16(12), 2530-2533.

Zarychta, B., Lyubimov, A., Ahmed, M., Munshi, P., Guillot, B., Vrielink, A., & Jelsch, C. (2015). Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis. Acta Crystallographica Section D: Biological Crystallography, 71(4), 954-968.

Kamiński, R., Domagała, S., Jarzembska, K. N., Hoser, A. A., Sanjuan-Szklarz, W. F., Gutmann, M. J., … & Wozńiak, K. (2014). Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments. Acta Crystallographica Section A: Foundations and Advances, 70(1), 72-91.

Lugan, N., Fernández, I., Brousses, R., Valyaev, D. A., Lavigne, G., & Ustynyuk, N. A. (2013). On the incidence of non-covalent intramolecular interligand interactions on the conformation of carbene complexes: a case study. Dalton Transactions, 42(4), 898-901.

Liebschner, D., Jelsch, C., Espinosa, E., Lecomte, C., Chabriere, E., & Guillot, B. (2011).
Topological analysis of hydrogen bonds and weak interactions in protein helices via transferred experimental charge density parameters.
The Journal of Physical Chemistry A, 115(45), 12895-12904.

Fournier, B., Bendeif, E. E., Guillot, B., Podjarny, A., Lecomte, C., & Jelsch, C. (2009). Charge density and electrostatic interactions of fidarestat, an inhibitor of human aldose reductase. Journal of the American Chemical Society, 131(31), 10929-10941.

Liebschner, D., Elias, M., Moniot, S., Fournier, B., Scott, K., Jelsch, C., … & Chabriere, E. (2009). Elucidation of the phosphate binding mode of DING proteins revealed by subangstrom X-ray crystallography. Journal of the American Chemical Society, 131(22), 7879-7886.

Bui, T. T. T., Dahaoui, S., Lecomte, C., Desiraju, G. R., & Espinosa, E. (2009).
The Nature of Halogen⋅⋅⋅ Halogen Interactions: A Model Derived from Experimental Charge‐Density Analysis. Angewandte Chemie International Edition, 48(21), 3838-3841.

Guillot, B., Jelsch, C., Podjarny, A., & Lecomte, C. (2008). Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case. Acta Crystallographica Section D: Biological Crystallography, 64(5), 567-588.

Bouhmaida, N., Méndez-Rojas, M. A., Pérez-Benítez, A., Merino, G., Fraisse, B., & Ghermani, N. E. (2010). Experimental electron density study of tetrakis-μ-(acetylsalicylate) dicopper (II): a polymeric structure with Cu··· Cu short contacts. Inorganic chemistry, 49(14), 6443-6452.

Munshi, P., Jelsch, C., Hathwar, V. R., & Guru Row, T. N. (2010).
Experimental and theoretical charge density analysis of polymorphic structures: the case of coumarin 314 dye. Crystal Growth & Design, 10(4), 1516-1526.

Muzet, N., Guillot, B., Jelsch, C., Howard, E., & Lecomte, C. (2003). Electrostatic complementarity in an aldose reductase complex from ultra-high-resolution crystallography and first-principles calculations. Proceedings of the National Academy of Sciences, 100(15), 8742-8747.

Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H., & Lecomte, C. (2000). Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.
Proceedings of the National Academy of Sciences, 97(7), 3171-3176.