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Conformational analysis of the mannosidase inhibitor kifunensine: a quantum mechanical and structural approach

STEM and males

Males A, Raich L, Rovira C, Williams SJ.
GSID: zuNzbGPtNwUJ
A Males, L Raich, SJ Williams, C Rovira… - …, 2017 - Wiley Online Library

… The major contemporary applications of kifunensine stem from its activity as a specific inhibitor of the class I GH47 α-mannosidases involved in glycoprotein biosynthesis within the …

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Males, A., Raich, L., Williams, S. J., Rovira, C., & Davies, G. J. (2017). Conformational analysis of the mannosidase inhibitor kifunensine: a quantum mechanical and structural approach. Chembiochem, 18(15), 1496-1501.
Males, Alexandra, et al. "Conformational analysis of the mannosidase inhibitor kifunensine: a quantum mechanical and structural approach." Chembiochem 18.15 (2017): 1496-1501.
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"Bath Salts" intoxication with multiorgan failure and left-sided ischemic colitis: a case report.

Hippokratia

Gavriilidis G, Kyriakoudi A, Tiniakos D, Rovina N, Koutsoukou A.
PMID: 27703310
Hippokratia. 2015 Oct-Dec;19(4):363-365.

BACKGROUND: In the recent years, a new group of designer drugs, under the brand name of bath salts has emerged as a new trend. They are mainly b-ketone amphetamine analogs and are derivatives of cathinone, a monoamine alkaloid. They...

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Gavriilidis G, Kyriakoudi A, Tiniakos D, et al. "Bath Salts" intoxication with multiorgan failure and left-sided ischemic colitis: a case report. Hippokratia. 2015;19(4):363-365
Gavriilidis, G., Kyriakoudi, A., Tiniakos, D., Rovina, N., & Koutsoukou, A. (2015). "Bath Salts" intoxication with multiorgan failure and left-sided ischemic colitis: a case report. Hippokratia, 19(4), 363-365.
Gavriilidis, G, et al. ""Bath Salts" intoxication with multiorgan failure and left-sided ischemic colitis: a case report." Hippokratia vol. 19,4 (2015): 363-365.
Gavriilidis G, Kyriakoudi A, Tiniakos D, Rovina N, Koutsoukou A. "Bath Salts" intoxication with multiorgan failure and left-sided ischemic colitis: a case report. Hippokratia. 2015 Oct-Dec;19(4):363-365. PMID: 27703310; PMCID: PMC5033150.
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How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?.

The journal of physical chemistry letters

Rojas-Cervellera V, Rovira C, Akola J.
PMID: 26722882
J Phys Chem Lett. 2015 Oct 01;6(19):3859-65. doi: 10.1021/acs.jpclett.5b01382. Epub 2015 Sep 15.

The effects of aqueous solvent and biological ligands on the structural and electronic properties of thiolate-protected Au25(SR)18(-) clusters have been studied by performing quantum mechanics/molecular mechanics (QM/MM) simulations. Analysis of bond distances and angles show that the solvated nanocluster...

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Rojas-Cervellera V, Rovira C, Akola J. How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?. J Phys Chem Lett. 2015;6(19):3859-65doi: 10.1021/acs.jpclett.5b01382.
Rojas-Cervellera, V., Rovira, C., & Akola, J. (2015). How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?. The journal of physical chemistry letters, 6(19), 3859-65. https://doi.org/10.1021/acs.jpclett.5b01382
Rojas-Cervellera, Víctor, et al. "How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?." The journal of physical chemistry letters vol. 6,19 (2015): 3859-65. doi: https://doi.org/10.1021/acs.jpclett.5b01382
Rojas-Cervellera V, Rovira C, Akola J. How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?. J Phys Chem Lett. 2015 Oct 01;6(19):3859-65. doi: 10.1021/acs.jpclett.5b01382. Epub 2015 Sep 15. PMID: 26722882.
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Chronic Myeloid Leukemia and Hepatoblastoma: Two Cancer Models to Link Metabolism to Stem Cells.

Frontiers in oncology

Cipolleschi MG, Marzi I, Rovida E, Dello Sbarba P.
PMID: 27148487
Front Oncol. 2016 Apr 14;6:95. doi: 10.3389/fonc.2016.00095. eCollection 2016.

Low oxygen tension is a critical aspect of the stem cell niche where stem cells are long-term maintained. In "physiologically hypoxic" stem cell niches, low oxygen tension restrains the clonal expansion of stem cells without blocking their cycling, thereby...

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Cipolleschi MG, Marzi I, Rovida E, et al. Chronic Myeloid Leukemia and Hepatoblastoma: Two Cancer Models to Link Metabolism to Stem Cells. Front Oncol. 2016;6:95doi: 10.3389/fonc.2016.00095.
Cipolleschi, M. G., Marzi, I., Rovida, E., & Dello Sbarba, P. (2016). Chronic Myeloid Leukemia and Hepatoblastoma: Two Cancer Models to Link Metabolism to Stem Cells. Frontiers in oncology, 695. https://doi.org/10.3389/fonc.2016.00095
Cipolleschi, Maria Grazia, et al. "Chronic Myeloid Leukemia and Hepatoblastoma: Two Cancer Models to Link Metabolism to Stem Cells." Frontiers in oncology vol. 6 (2016): 95. doi: https://doi.org/10.3389/fonc.2016.00095
Cipolleschi MG, Marzi I, Rovida E, Dello Sbarba P. Chronic Myeloid Leukemia and Hepatoblastoma: Two Cancer Models to Link Metabolism to Stem Cells. Front Oncol. 2016 Apr 14;6:95. doi: 10.3389/fonc.2016.00095. eCollection 2016. PMID: 27148487; PMCID: PMC4830810.
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Antibiotic prophylaxis in thyroid surgery.

Gland surgery

Fachinetti A, Chiappa C, Arlant V, Kim HY, Liu X, Sun H, Dionigi G, Rovera F.
PMID: 29142844
Gland Surg. 2017 Oct;6(5):525-529. doi: 10.21037/gs.2017.07.02.

Use of antibiotic prophylactic (AP) in clean surgery is still controversial. We reviewed the literature of the last 10 years to identify the best way to approach the use of prophylactic antibiotic in thyroid surgery. In thyroid surgery, it...

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Fachinetti A, Chiappa C, Arlant V, et al. Antibiotic prophylaxis in thyroid surgery. Gland Surg. 2017;6(5):525-529doi: 10.21037/gs.2017.07.02.
Fachinetti, A., Chiappa, C., Arlant, V., Kim, H. Y., Liu, X., Sun, H., Dionigi, G., & Rovera, F. (2017). Antibiotic prophylaxis in thyroid surgery. Gland surgery, 6(5), 525-529. https://doi.org/10.21037/gs.2017.07.02
Fachinetti, Anna, et al. "Antibiotic prophylaxis in thyroid surgery." Gland surgery vol. 6,5 (2017): 525-529. doi: https://doi.org/10.21037/gs.2017.07.02
Fachinetti A, Chiappa C, Arlant V, Kim HY, Liu X, Sun H, Dionigi G, Rovera F. Antibiotic prophylaxis in thyroid surgery. Gland Surg. 2017 Oct;6(5):525-529. doi: 10.21037/gs.2017.07.02. PMID: 29142844; PMCID: PMC5676179.
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Therapeutic exercise in improving acute lung injury: a long distance to be covered.

Annals of translational medicine

Rovina N, Koutsoukou A, Koulouris N.
PMID: 26605319
Ann Transl Med. 2015 Oct;3(18):273. doi: 10.3978/j.issn.2305-5839.2015.09.13.

No abstract available.

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Rovina N, Koutsoukou A, Koulouris N. Therapeutic exercise in improving acute lung injury: a long distance to be covered. Ann Transl Med. 2015;3(18):273doi: 10.3978/j.issn.2305-5839.2015.09.13.
Rovina, N., Koutsoukou, A., & Koulouris, N. (2015). Therapeutic exercise in improving acute lung injury: a long distance to be covered. Annals of translational medicine, 3(18), 273. https://doi.org/10.3978/j.issn.2305-5839.2015.09.13
Rovina, Nikoletta, et al. "Therapeutic exercise in improving acute lung injury: a long distance to be covered." Annals of translational medicine vol. 3,18 (2015): 273. doi: https://doi.org/10.3978/j.issn.2305-5839.2015.09.13
Rovina N, Koutsoukou A, Koulouris N. Therapeutic exercise in improving acute lung injury: a long distance to be covered. Ann Transl Med. 2015 Oct;3(18):273. doi: 10.3978/j.issn.2305-5839.2015.09.13. PMID: 26605319; PMCID: PMC4630552.
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Comment on: 'Prevalence of brain magnetic resonance imaging meeting Barkhof and McDonald criteria for dissemination in space among headache patients'.

Multiple sclerosis (Houndmills, Basingstoke, England)

Vidal-Jordana A, Tintoré M, Rovira A, Montalban X.
PMID: 24351437
Mult Scler. 2014 Jun;20(7):897-8. doi: 10.1177/1352458513515959. Epub 2013 Dec 18.

No abstract available.

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Vidal-Jordana A, Tintoré M, Rovira A, et al. Comment on: 'Prevalence of brain magnetic resonance imaging meeting Barkhof and McDonald criteria for dissemination in space among headache patients'. Mult Scler. 2013;20(7):897-8doi: 10.1177/1352458513515959.
Vidal-Jordana, A., Tintoré, M., Rovira, A., & Montalban, X. (2014). Comment on: 'Prevalence of brain magnetic resonance imaging meeting Barkhof and McDonald criteria for dissemination in space among headache patients'. Multiple sclerosis (Houndmills, Basingstoke, England), 20(7), 897-8. https://doi.org/10.1177/1352458513515959
Vidal-Jordana, Angela, et al. "Comment on: 'Prevalence of brain magnetic resonance imaging meeting Barkhof and McDonald criteria for dissemination in space among headache patients'." Multiple sclerosis (Houndmills, Basingstoke, England) vol. 20,7 (2014): 897-8. doi: https://doi.org/10.1177/1352458513515959
Vidal-Jordana A, Tintoré M, Rovira A, Montalban X. Comment on: 'Prevalence of brain magnetic resonance imaging meeting Barkhof and McDonald criteria for dissemination in space among headache patients'. Mult Scler. 2014 Jun;20(7):897-8. doi: 10.1177/1352458513515959. Epub 2013 Dec 18. PMID: 24351437.
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Interanionic (-)O-H...O(-) interactions: a solid-state and computational study of the ring and chain motifs.

Chemistry (Weinheim an der Bergstrasse, Germany)

Braga D, Maini L, Grepioni F, Mota F, Rovira C, Novoa JJ.
PMID: 11192087
Chemistry. 2000 Dec 15;6(24):4536-51. doi: 10.1002/1521-3765(20001215)6:24<4536::aid-chem4536>3.0.co;2-m.

The (-)O-H...O(-) interaction formed by the anions HCO3-, HCO4, HC4O4 and HC5O5- (HA-), obtained upon monodeprotonation of the corresponding carbonic, oxalic, squaric and croconic acids (H2A), has been investigated theoretically and experimentally. The ring (RING) and chain (CHAIN) hydrogen...

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Braga D, Maini L, Grepioni F, et al. Interanionic (-)O-H...O(-) interactions: a solid-state and computational study of the ring and chain motifs. Chemistry. 2000;6(24):4536-51doi: 10.1002/1521-3765(20001215)6:24<4536::aid-chem4536>3.0.co;2-m.
Braga, D., Maini, L., Grepioni, F., Mota, F., Rovira, C., & Novoa, J. J. (2000). Interanionic (-)O-H...O(-) interactions: a solid-state and computational study of the ring and chain motifs. Chemistry (Weinheim an der Bergstrasse, Germany), 6(24), 4536-51. https://doi.org/10.1002/1521-3765(20001215)6:24<4536::aid-chem4536>3.0.co;2-m
Braga, D, et al. "Interanionic (-)O-H...O(-) interactions: a solid-state and computational study of the ring and chain motifs." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 6,24 (2000): 4536-51. doi: https://doi.org/10.1002/1521-3765(20001215)6:24<4536::aid-chem4536>3.0.co;2-m
Braga D, Maini L, Grepioni F, Mota F, Rovira C, Novoa JJ. Interanionic (-)O-H...O(-) interactions: a solid-state and computational study of the ring and chain motifs. Chemistry. 2000 Dec 15;6(24):4536-51. doi: 10.1002/1521-3765(20001215)6:24<4536::aid-chem4536>3.0.co;2-m. PMID: 11192087.
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Do thiols merely passivate gold nanoclusters?.

Physical review letters

Garzon IL, Rovira C, Michaelian K, Beltran MR, Ordejon P, Junquera J, Sanchez-Portal D, Artacho E, Soler JM.
PMID: 11102233
Phys Rev Lett. 2000 Dec 11;85(24):5250-1. doi: 10.1103/PhysRevLett.85.5250.

No abstract available.

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Garzon IL, Rovira C, Michaelian K, et al. Do thiols merely passivate gold nanoclusters?. Phys Rev Lett. 2000;85(24):5250-1doi: 10.1103/PhysRevLett.85.5250.
Garzon, I. L., Rovira, C., Michaelian, K., Beltran, M. R., Ordejon, P., Junquera, J., Sanchez-Portal, D., Artacho, E., & Soler, J. M. (2000). Do thiols merely passivate gold nanoclusters?. Physical review letters, 85(24), 5250-1. https://doi.org/10.1103/PhysRevLett.85.5250
Garzon, et al. "Do thiols merely passivate gold nanoclusters?." Physical review letters vol. 85,24 (2000): 5250-1. doi: https://doi.org/10.1103/PhysRevLett.85.5250
Garzon IL, Rovira C, Michaelian K, Beltran MR, Ordejon P, Junquera J, Sanchez-Portal D, Artacho E, Soler JM. Do thiols merely passivate gold nanoclusters?. Phys Rev Lett. 2000 Dec 11;85(24):5250-1. doi: 10.1103/PhysRevLett.85.5250. PMID: 11102233.
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A new valence tautomerism example in an electroactive ferrocene substituted triphenylmethyl radical.

Journal of the American Chemical Society

Ratera I, Ruiz-Molina D, Renz F, Ensling J, Wurst K, Rovira C, Gütlich P, Veciana J.
PMID: 12568590
J Am Chem Soc. 2003 Feb 12;125(6):1462-3. doi: 10.1021/ja0282590.

A new molecular system combining an open-shell organic radical that acts as an acceptor group, different from an o-quinone moiety, covalently linked to a ferrocene moiety, acting as the donor group, is shown to exhibit valence tautomerism.

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Ratera I, Ruiz-Molina D, Renz F, et al. A new valence tautomerism example in an electroactive ferrocene substituted triphenylmethyl radical. J Am Chem Soc. 2003;125(6):1462-3doi: 10.1021/ja0282590.
Ratera, I., Ruiz-Molina, D., Renz, F., Ensling, J., Wurst, K., Rovira, C., Gütlich, P., & Veciana, J. (2003). A new valence tautomerism example in an electroactive ferrocene substituted triphenylmethyl radical. Journal of the American Chemical Society, 125(6), 1462-3. https://doi.org/10.1021/ja0282590
Ratera, Imma, et al. "A new valence tautomerism example in an electroactive ferrocene substituted triphenylmethyl radical." Journal of the American Chemical Society vol. 125,6 (2003): 1462-3. doi: https://doi.org/10.1021/ja0282590
Ratera I, Ruiz-Molina D, Renz F, Ensling J, Wurst K, Rovira C, Gütlich P, Veciana J. A new valence tautomerism example in an electroactive ferrocene substituted triphenylmethyl radical. J Am Chem Soc. 2003 Feb 12;125(6):1462-3. doi: 10.1021/ja0282590. PMID: 12568590.
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Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic.

Inorganic chemistry

Rovira C, Kunc K, Parrinello M.
PMID: 12206709
Inorg Chem. 2002 Sep 09;41(18):4810-4. doi: 10.1021/ic025583n.

The protonation state of the dimethylglyoxime ligands in the B(12) coenzyme biomimetic [Co(CCl=CHCl)(dmgH)(2)(py)].CHCl(3) was investigated by using first-principles molecular dynamics. Our simulations at 173 and 300 K reveal that one of the oxime protons remains bonded to a nitroxyl...

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Rovira C, Kunc K, Parrinello M. Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic. Inorg Chem. 2002;41(18):4810-4doi: 10.1021/ic025583n.
Rovira, C., Kunc, K., & Parrinello, M. (2002). Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic. Inorganic chemistry, 41(18), 4810-4. https://doi.org/10.1021/ic025583n
Rovira, Carme, et al. "Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic." Inorganic chemistry vol. 41,18 (2002): 4810-4. doi: https://doi.org/10.1021/ic025583n
Rovira C, Kunc K, Parrinello M. Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic. Inorg Chem. 2002 Sep 09;41(18):4810-4. doi: 10.1021/ic025583n. PMID: 12206709.
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Synthesis, separation, and isomer-dependent packing in two dimensions--detected by scanning tunnelling microscopy--of a TTF derivative.

Chemical communications (Cambridge, England)

Gomar-Nadal E, Abdel-Mottaleb MM, De Feyter S, Veciana J, Rovira C, Amabilino DB, De Schryver FC.
PMID: 12739671
Chem Commun (Camb). 2003 Apr 07;(7):906-7. doi: 10.1039/b300731f.

The synthesis, isolation and STM imaging on graphite of the cis and trans isomers of a TTF reveal isomer-dependent packing, and constitutes a way to study the non-covalent interactions at play in these systems.

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Gomar-Nadal E, Abdel-Mottaleb MM, De Feyter S, et al. Synthesis, separation, and isomer-dependent packing in two dimensions--detected by scanning tunnelling microscopy--of a TTF derivative. Chem Commun (Camb). 2003;(7):906-7doi: 10.1039/b300731f.
Gomar-Nadal, E., Abdel-Mottaleb, M. M., De Feyter, S., Veciana, J., Rovira, C., Amabilino, D. B., & De Schryver, F. C. (2003). Synthesis, separation, and isomer-dependent packing in two dimensions--detected by scanning tunnelling microscopy--of a TTF derivative. Chemical communications (Cambridge, England), (7), 906-7. https://doi.org/10.1039/b300731f
Gomar-Nadal, Elba, et al. "Synthesis, separation, and isomer-dependent packing in two dimensions--detected by scanning tunnelling microscopy--of a TTF derivative." Chemical communications (Cambridge, England) vol. ,7 (2003): 906-7. doi: https://doi.org/10.1039/b300731f
Gomar-Nadal E, Abdel-Mottaleb MM, De Feyter S, Veciana J, Rovira C, Amabilino DB, De Schryver FC. Synthesis, separation, and isomer-dependent packing in two dimensions--detected by scanning tunnelling microscopy--of a TTF derivative. Chem Commun (Camb). 2003 Apr 07;(7):906-7. doi: 10.1039/b300731f. PMID: 12739671.
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Showing 1 to 12 of 501 entries