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Positional Variance in NMR Crystallography.

Journal of the American Chemical Society

Hofstetter A, Emsley L.
PMID: 28146348
J Am Chem Soc. 2017 Feb 22;139(7):2573-2576. doi: 10.1021/jacs.6b12705. Epub 2017 Feb 08.

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and computational chemical shift uncertainties. In this manner we find...

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Hofstetter A, Emsley L. Positional Variance in NMR Crystallography. J Am Chem Soc. 2017;139(7):2573-2576doi: 10.1021/jacs.6b12705.
Hofstetter, A., & Emsley, L. (2017). Positional Variance in NMR Crystallography. Journal of the American Chemical Society, 139(7), 2573-2576. https://doi.org/10.1021/jacs.6b12705
Hofstetter, Albert, and Emsley, Lyndon. "Positional Variance in NMR Crystallography." Journal of the American Chemical Society vol. 139,7 (2017): 2573-2576. doi: https://doi.org/10.1021/jacs.6b12705
Hofstetter A, Emsley L. Positional Variance in NMR Crystallography. J Am Chem Soc. 2017 Feb 22;139(7):2573-2576. doi: 10.1021/jacs.6b12705. Epub 2017 Feb 08. PMID: 28146348.
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Corrigendum to "Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1" [Bioorg. Med. Chem. Lett. 26 (2016) 4919-4924].

Bioorganic & medicinal chemistry letters

Monteillier A, Loucif A, Omoto K, Stevens EB, Lainez S, Saintot PP, Cao L, Pryde DC.
PMID: 28320618
Bioorg Med Chem Lett. 2017 May 01;27(9):2082. doi: 10.1016/j.bmcl.2017.02.063. Epub 2017 Mar 17.

No abstract available.

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Monteillier A, Loucif A, Omoto K, et al. Corrigendum to "Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1" [Bioorg. Med. Chem. Lett. 26 (2016) 4919-4924]. Bioorg Med Chem Lett. 2017;27(9):2082doi: 10.1016/j.bmcl.2017.02.063.
Monteillier, A., Loucif, A., Omoto, K., Stevens, E. B., Lainez, S., Saintot, P. P., Cao, L., & Pryde, D. C. (2017). Corrigendum to "Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1" [Bioorg. Med. Chem. Lett. 26 (2016) 4919-4924]. Bioorganic & medicinal chemistry letters, 27(9), 2082. https://doi.org/10.1016/j.bmcl.2017.02.063
Monteillier, Aymeric, et al. "Corrigendum to "Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1" [Bioorg. Med. Chem. Lett. 26 (2016) 4919-4924]." Bioorganic & medicinal chemistry letters vol. 27,9 (2017): 2082. doi: https://doi.org/10.1016/j.bmcl.2017.02.063
Monteillier A, Loucif A, Omoto K, Stevens EB, Lainez S, Saintot PP, Cao L, Pryde DC. Corrigendum to "Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1" [Bioorg. Med. Chem. Lett. 26 (2016) 4919-4924]. Bioorg Med Chem Lett. 2017 May 01;27(9):2082. doi: 10.1016/j.bmcl.2017.02.063. Epub 2017 Mar 17. PMID: 28320618.
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A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Savchenkov AV, Serezhkin VN.
PMID: 29616989
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2018 Apr 01;74:137-147. doi: 10.1107/S2052520618001348. Epub 2018 Mar 16.

A method for clear visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs is developed and introduced. The first stage of the method establishes the characteristics of all, without exception, noncovalent interactions in all crystal...

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Savchenkov AV, Serezhkin VN. A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2018;74:137-147doi: 10.1107/S2052520618001348.
Savchenkov, A. V., & Serezhkin, V. N. (2018). A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs. Acta crystallographica Section B, Structural science, crystal engineering and materials, 74137-147. https://doi.org/10.1107/S2052520618001348
Savchenkov, Anton V, and Serezhkin, Viktor N. "A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 74 (2018): 137-147. doi: https://doi.org/10.1107/S2052520618001348
Savchenkov AV, Serezhkin VN. A method for visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2018 Apr 01;74:137-147. doi: 10.1107/S2052520618001348. Epub 2018 Mar 16. PMID: 29616989.
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Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome.

Scientific reports

Sellitto C, Li L, White TW.
PMID: 34916582
Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8.

Mutations in five different genes encoding connexin channels cause eleven clinically defined human skin diseases. Keratitis ichthyosis deafness (KID) syndrome is caused by point mutations in the GJB2 gene encoding Connexin 26 (Cx26) which result in aberrant activation of...

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Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021;11(1):24118doi: 10.1038/s41598-021-03627-8.
Sellitto, C., Li, L., & White, T. W. (2021). Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Scientific reports, 11(1), 24118. https://doi.org/10.1038/s41598-021-03627-8
Sellitto, Caterina, et al. "Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome." Scientific reports vol. 11,1 (2021): 24118. doi: https://doi.org/10.1038/s41598-021-03627-8
Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8. PMID: 34916582; PMCID: PMC8677806.
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Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome.

Scientific reports

Sellitto C, Li L, White TW.
PMID: 34916582
Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8.

Mutations in five different genes encoding connexin channels cause eleven clinically defined human skin diseases. Keratitis ichthyosis deafness (KID) syndrome is caused by point mutations in the GJB2 gene encoding Connexin 26 (Cx26) which result in aberrant activation of...

Cite
Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021;11(1):24118doi: 10.1038/s41598-021-03627-8.
Sellitto, C., Li, L., & White, T. W. (2021). Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Scientific reports, 11(1), 24118. https://doi.org/10.1038/s41598-021-03627-8
Sellitto, Caterina, et al. "Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome." Scientific reports vol. 11,1 (2021): 24118. doi: https://doi.org/10.1038/s41598-021-03627-8
Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8. PMID: 34916582.
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Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome.

Scientific reports

Sellitto C, Li L, White TW.
PMID: 34916582
Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8.

Mutations in five different genes encoding connexin channels cause eleven clinically defined human skin diseases. Keratitis ichthyosis deafness (KID) syndrome is caused by point mutations in the GJB2 gene encoding Connexin 26 (Cx26) which result in aberrant activation of...

Cite
Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021;11(1):24118doi: 10.1038/s41598-021-03627-8.
Sellitto, C., Li, L., & White, T. W. (2021). Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Scientific reports, 11(1), 24118. https://doi.org/10.1038/s41598-021-03627-8
Sellitto, Caterina, et al. "Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome." Scientific reports vol. 11,1 (2021): 24118. doi: https://doi.org/10.1038/s41598-021-03627-8
Sellitto C, Li L, White TW. Connexin hemichannel inhibition ameliorates epidermal pathology in a mouse model of keratitis ichthyosis deafness syndrome. Sci Rep. 2021 Dec 16;11(1):24118. doi: 10.1038/s41598-021-03627-8. PMID: 34916582; PMCID: PMC8677806.
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In the Context of Polymorphism: Accurate Measurement, and Validation of Solubility Data.

Crystal growth & design

Vázquez Marrero VR, Berríos CP, Dios Rodríguez L, Stelzer T, López-Mejías V.
PMID: 32863778
Cryst Growth Des. 2019;19(7):4101-4108. doi: 10.1021/acs.cgd.9b00529. Epub 2019 Jun 07.

Solubility measurements for polymorphic compounds are often accompanied by solvent-mediated phase transformations. In this study, solubility measurements from undersaturated solutions are employed to investigate the solubility of the two most stable polymorphs of flufenamic acid (FFA forms I and...

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Vázquez Marrero VR, Berríos CP, Dios Rodríguez L, et al. In the Context of Polymorphism: Accurate Measurement, and Validation of Solubility Data. Cryst Growth Des. 2019;19(7):4101-4108doi: 10.1021/acs.cgd.9b00529.
Vázquez Marrero, V. R., Berríos, C. P., Dios Rodríguez, L., Stelzer, T., & López-Mejías, V. (2019). In the Context of Polymorphism: Accurate Measurement, and Validation of Solubility Data. Crystal growth & design, 19(7), 4101-4108. https://doi.org/10.1021/acs.cgd.9b00529
Vázquez Marrero, Víctor R, et al. "In the Context of Polymorphism: Accurate Measurement, and Validation of Solubility Data." Crystal growth & design vol. 19,7 (2019): 4101-4108. doi: https://doi.org/10.1021/acs.cgd.9b00529
Vázquez Marrero VR, Berríos CP, Dios Rodríguez L, Stelzer T, López-Mejías V. In the Context of Polymorphism: Accurate Measurement, and Validation of Solubility Data. Cryst Growth Des. 2019;19(7):4101-4108. doi: 10.1021/acs.cgd.9b00529. Epub 2019 Jun 07. PMID: 32863778; PMCID: PMC7453630.
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Synthesis of 1,8-naphthalimide-based probes with fluorescent switch triggered by flufenamic acid.

Royal Society open science

Saito G, Velluto D, Resmini M.
PMID: 30110473
R Soc Open Sci. 2018 Jun 20;5(6):172137. doi: 10.1098/rsos.172137. eCollection 2018 Jun.

In this work, we report the synthesis of novel fluorescent molecules, based on 1,8-naphthalimide thio- and amino-derivatives, designed to display an OFF-ON and ON-OFF photoelectron transfer fluorescence switch upon interaction with a proton-donor drug. We have functionalized the new...

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Saito G, Velluto D, Resmini M. Synthesis of 1,8-naphthalimide-based probes with fluorescent switch triggered by flufenamic acid. R Soc Open Sci. 2018;5(6):172137doi: 10.1098/rsos.172137.
Saito, G., Velluto, D., & Resmini, M. (2018). Synthesis of 1,8-naphthalimide-based probes with fluorescent switch triggered by flufenamic acid. Royal Society open science, 5(6), 172137. https://doi.org/10.1098/rsos.172137
Saito, G, et al. "Synthesis of 1,8-naphthalimide-based probes with fluorescent switch triggered by flufenamic acid." Royal Society open science vol. 5,6 (2018): 172137. doi: https://doi.org/10.1098/rsos.172137
Saito G, Velluto D, Resmini M. Synthesis of 1,8-naphthalimide-based probes with fluorescent switch triggered by flufenamic acid. R Soc Open Sci. 2018 Jun 20;5(6):172137. doi: 10.1098/rsos.172137. eCollection 2018 Jun. PMID: 30110473; PMCID: PMC6030310.
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Coupling of Caged Molecule Dynamics to JG β-Relaxation II: Polymers.

The journal of physical chemistry. B

Ngai KL, Capaccioli S, Prevosto D, Wang LM.
PMID: 26317769
J Phys Chem B. 2015 Sep 24;119(38):12502-18. doi: 10.1021/acs.jpcb.5b07293. Epub 2015 Sep 15.

At temperatures below the nominal glass transition temperature Tgα, the structural α-relaxation and the Johari-Goldstein (JG) β-relaxation are too slow to contribute to susceptibility measured at frequencies higher than 1 GHz. This is particularly clear in the neighborhood of...

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Ngai KL, Capaccioli S, Prevosto D, et al. Coupling of Caged Molecule Dynamics to JG β-Relaxation II: Polymers. J Phys Chem B. 2015;119(38):12502-18doi: 10.1021/acs.jpcb.5b07293.
Ngai, K. L., Capaccioli, S., Prevosto, D., & Wang, L. M. (2015). Coupling of Caged Molecule Dynamics to JG β-Relaxation II: Polymers. The journal of physical chemistry. B, 119(38), 12502-18. https://doi.org/10.1021/acs.jpcb.5b07293
Ngai, K L, et al. "Coupling of Caged Molecule Dynamics to JG β-Relaxation II: Polymers." The journal of physical chemistry. B vol. 119,38 (2015): 12502-18. doi: https://doi.org/10.1021/acs.jpcb.5b07293
Ngai KL, Capaccioli S, Prevosto D, Wang LM. Coupling of Caged Molecule Dynamics to JG β-Relaxation II: Polymers. J Phys Chem B. 2015 Sep 24;119(38):12502-18. doi: 10.1021/acs.jpcb.5b07293. Epub 2015 Sep 15. PMID: 26317769.
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(19) F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials.

Angewandte Chemie (International ed. in English)

Nartowski KP, Malhotra D, Hawarden LE, Sibik J, Iuga D, Zeitler JA, Fábián L, Khimyak YZ.
PMID: 27272008
Angew Chem Int Ed Engl. 2016 Jul 25;55(31):8904-8. doi: 10.1002/anie.201602936. Epub 2016 Jun 07.

The introduction of fluorine into the structure of pharmaceuticals has been an effective strategy for tuning their pharmacodynamic properties, with more than 40 new drugs entering the market in the last 15 years. In this context, (19) F NMR...

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Nartowski KP, Malhotra D, Hawarden LE, et al. (19) F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials. Angew Chem Int Ed Engl. 2016;55(31):8904-8doi: 10.1002/anie.201602936.
Nartowski, K. P., Malhotra, D., Hawarden, L. E., Sibik, J., Iuga, D., Zeitler, J. A., Fábián, L., & Khimyak, Y. Z. (2016). (19) F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials. Angewandte Chemie (International ed. in English), 55(31), 8904-8. https://doi.org/10.1002/anie.201602936
Nartowski, Karol P, et al. "(19) F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials." Angewandte Chemie (International ed. in English) vol. 55,31 (2016): 8904-8. doi: https://doi.org/10.1002/anie.201602936
Nartowski KP, Malhotra D, Hawarden LE, Sibik J, Iuga D, Zeitler JA, Fábián L, Khimyak YZ. (19) F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials. Angew Chem Int Ed Engl. 2016 Jul 25;55(31):8904-8. doi: 10.1002/anie.201602936. Epub 2016 Jun 07. PMID: 27272008.
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Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments.

Analytical and bioanalytical chemistry

Chiaia-Hernandez AC, Schymanski EL, Kumar P, Singer HP, Hollender J.
PMID: 25258286
Anal Bioanal Chem. 2014 Nov;406(28):7323-35. doi: 10.1007/s00216-014-8166-0. Epub 2014 Sep 26.

Sediment cores provide a valuable record of historical contamination, but so far, new analytical techniques such as high-resolution mass spectrometry (HRMS) have not yet been applied to extend target screening to the detection of unknown contaminants for this complex...

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Chiaia-Hernandez AC, Schymanski EL, Kumar P, et al. Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments. Anal Bioanal Chem. 2014;406(28):7323-35doi: 10.1007/s00216-014-8166-0.
Chiaia-Hernandez, A. C., Schymanski, E. L., Kumar, P., Singer, H. P., & Hollender, J. (2014). Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments. Analytical and bioanalytical chemistry, 406(28), 7323-35. https://doi.org/10.1007/s00216-014-8166-0
Chiaia-Hernandez, Aurea C, et al. "Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments." Analytical and bioanalytical chemistry vol. 406,28 (2014): 7323-35. doi: https://doi.org/10.1007/s00216-014-8166-0
Chiaia-Hernandez AC, Schymanski EL, Kumar P, Singer HP, Hollender J. Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments. Anal Bioanal Chem. 2014 Nov;406(28):7323-35. doi: 10.1007/s00216-014-8166-0. Epub 2014 Sep 26. PMID: 25258286.
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Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid.

ChemMedChem

Mélin L, Abdullayev S, Fnaiche A, Vu V, González Suárez N, Zeng H, Szewczyk MM, Li F, Senisterra G, Allali-Hassani A, Chau I, Dong A, Woo S, Annabi B, Halabelian L, LaPlante SR, Vedadi M, Barsyte-Lovejoy D, Santhakumar V, Gagnon A.
PMID: 34164919
ChemMedChem. 2021 Oct 06;16(19):2982-3002. doi: 10.1002/cmdc.202100432. Epub 2021 Jul 28.

The YAP-TEAD transcriptional complex is responsible for the expression of genes that regulate cancer cell growth and proliferation. Dysregulation of the Hippo pathway due to overexpression of TEAD has been reported in a wide range of cancers. Inhibition of...

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Mélin L, Abdullayev S, Fnaiche A, et al. Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid. ChemMedChem. 2021;16(19):2982-3002doi: 10.1002/cmdc.202100432.
Mélin, L., Abdullayev, S., Fnaiche, A., Vu, V., González Suárez, N., Zeng, H., Szewczyk, M. M., Li, F., Senisterra, G., Allali-Hassani, A., Chau, I., Dong, A., Woo, S., Annabi, B., Halabelian, L., LaPlante, S. R., Vedadi, M., Barsyte-Lovejoy, D., Santhakumar, V., & Gagnon, A. (2021). Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid. ChemMedChem, 16(19), 2982-3002. https://doi.org/10.1002/cmdc.202100432
Mélin, Léa, et al. "Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid." ChemMedChem vol. 16,19 (2021): 2982-3002. doi: https://doi.org/10.1002/cmdc.202100432
Mélin L, Abdullayev S, Fnaiche A, Vu V, González Suárez N, Zeng H, Szewczyk MM, Li F, Senisterra G, Allali-Hassani A, Chau I, Dong A, Woo S, Annabi B, Halabelian L, LaPlante SR, Vedadi M, Barsyte-Lovejoy D, Santhakumar V, Gagnon A. Development of LM98, a Small-Molecule TEAD Inhibitor Derived from Flufenamic Acid. ChemMedChem. 2021 Oct 06;16(19):2982-3002. doi: 10.1002/cmdc.202100432. Epub 2021 Jul 28. PMID: 34164919.
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Showing 1 to 12 of 46 entries