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"comment": "Paper with previously published which contains NMR data, MD simulations, and crystalline assignment",
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"citation": "Cordova, M., Balodis, M., Hofstetter, A., Paruzzo, F., Nilsson Lill, S. O., Eriksson, E. S. E., Berruyer, P., Sim\u00f5es de Almeida, B., Quayle, M. J., Norberg, S. T., Svensk Ankarberg, A., Schantz, S., & Emsley, L. Nature communications, 12(1), 2964. (2021).",
"doi": "10.1038/s41467-021-23208-7"
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{
"comment": "External reference to the paper",
"url": "https://doi.org/10.1039/D4FD00078A",
"type": "Journal reference",
"citation": "J. Holmes, D. Torodii, M. Balodis, M. Cordova, A. Hofstetter, F. Paruzzo, S. Nilsson Lill, P. Berruyer, B. Simoes de Almeida, M. Quayle, S. Norberg, A. Ankarberg, S. Schantz, L. Emsley, Faraday Discuss, 255 , 342-354, 2025",
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{
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"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
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"givennames": "Jacob",
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{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
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"givennames": "Daria",
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{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"givennames": "Martins",
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{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland",
"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
],
"givennames": "Manuel",
"familyname": "Cordova"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"givennames": "Albert",
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{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"givennames": "Federico",
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"givennames": "Sten",
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{
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"givennames": "Emma",
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{
"affiliations": [
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"givennames": "Pierrick",
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{
"affiliations": [
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"givennames": "Bruno",
"familyname": "Sim\u00f5es de Almeida"
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{
"affiliations": [
"Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."
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"givennames": "Mike",
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{
"affiliations": [
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"givennames": "Stefan",
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{
"affiliations": [
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"givennames": "Anna",
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"givennames": "Staffan",
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{
"email": "lyndon.emsley@epfl.ch",
"givennames": "Lyndon",
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"National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
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"doi": "10.24435/materialscloud:9r-b9",
"conceptrecid": "2174",
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"version": 1,
"keywords": [
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"NMR Crystallography",
"Atuliflapon"
],
"description": "We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.",
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"publication_date": "Jan 28, 2025, 15:56:22",
"license": "Creative Commons Attribution 4.0 International",
"title": "Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography",
"mcid": "2025.22",
"id": "2175"
},
"revision": 11,
"created": "2024-05-06T17:46:55.176698+00:00",
"id": "2175",
"updated": "2025-01-29T15:48:23.441982+00:00"
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