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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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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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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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Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene.

Journal of the American Chemical Society

Bromley ST, Mas-Torrent M, Hadley P, Rovira C.
PMID: 15161269
J Am Chem Soc. 2004 Jun 02;126(21):6544-5. doi: 10.1021/ja049762a.

We report on a computational study to understand the high mobility found in dithiophene-tetrathiafulvalene (DT-TTF) transistors, with respect to that known for pentacene, using an extended measure of the reorganization energy (lambdareorg). We demonstrate the high importance of considering...

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Bromley ST, Mas-Torrent M, Hadley P, et al. Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene. J Am Chem Soc. 2004;126(21):6544-5doi: 10.1021/ja049762a.
Bromley, S. T., Mas-Torrent, M., Hadley, P., & Rovira, C. (2004). Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene. Journal of the American Chemical Society, 126(21), 6544-5. https://doi.org/10.1021/ja049762a
Bromley, Stefan T, et al. "Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene." Journal of the American Chemical Society vol. 126,21 (2004): 6544-5. doi: https://doi.org/10.1021/ja049762a
Bromley ST, Mas-Torrent M, Hadley P, Rovira C. Importance of intermolecular interactions in assessing hopping mobilities in organic field effect transistors: pentacene versus dithiophene-tetrathiafulvalene. J Am Chem Soc. 2004 Jun 02;126(21):6544-5. doi: 10.1021/ja049762a. PMID: 15161269.
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A molecular multiproperty switching array based on the redox behavior of a ferrocenyl polychlorotriphenylmethyl radical.

Angewandte Chemie (International ed. in English)

Sporer C, Ratera I, Ruiz-Molina D, Zhao Y, Vidal-Gancedo J, Wurst K, Jaitner P, Clays K, Persoons A, Rovira C, Veciana J.
PMID: 15455435
Angew Chem Int Ed Engl. 2004 Oct 04;43(39):5266-8. doi: 10.1002/anie.200454150.

No abstract available.

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Sporer C, Ratera I, Ruiz-Molina D, et al. A molecular multiproperty switching array based on the redox behavior of a ferrocenyl polychlorotriphenylmethyl radical. Angew Chem Int Ed Engl. 2004;43(39):5266-8doi: 10.1002/anie.200454150.
Sporer, C., Ratera, I., Ruiz-Molina, D., Zhao, Y., Vidal-Gancedo, J., Wurst, K., Jaitner, P., Clays, K., Persoons, A., Rovira, C., & Veciana, J. (2004). A molecular multiproperty switching array based on the redox behavior of a ferrocenyl polychlorotriphenylmethyl radical. Angewandte Chemie (International ed. in English), 43(39), 5266-8. https://doi.org/10.1002/anie.200454150
Sporer, Christian, et al. "A molecular multiproperty switching array based on the redox behavior of a ferrocenyl polychlorotriphenylmethyl radical." Angewandte Chemie (International ed. in English) vol. 43,39 (2004): 5266-8. doi: https://doi.org/10.1002/anie.200454150
Sporer C, Ratera I, Ruiz-Molina D, Zhao Y, Vidal-Gancedo J, Wurst K, Jaitner P, Clays K, Persoons A, Rovira C, Veciana J. A molecular multiproperty switching array based on the redox behavior of a ferrocenyl polychlorotriphenylmethyl radical. Angew Chem Int Ed Engl. 2004 Oct 04;43(39):5266-8. doi: 10.1002/anie.200454150. PMID: 15455435.
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Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives.

Journal of the American Chemical Society

Mas-Torrent M, Hadley P, Bromley ST, Ribas X, Tarrés J, Mas M, Molins E, Veciana J, Rovira C.
PMID: 15238013
J Am Chem Soc. 2004 Jul 14;126(27):8546-53. doi: 10.1021/ja048342i.

Recently, it was reported that crystals of the organic material dithiophene-tetrathiafulvalene (DT-TTF) have a high field-effect charge carrier mobility of 1.4 cm(2)/(V x s). These crystals were formed by a simple drop-casting method, making this material interesting to investigate...

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Mas-Torrent M, Hadley P, Bromley ST, et al. Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives. J Am Chem Soc. 2004;126(27):8546-53doi: 10.1021/ja048342i.
Mas-Torrent, M., Hadley, P., Bromley, S. T., Ribas, X., Tarrés, J., Mas, M., Molins, E., Veciana, J., & Rovira, C. (2004). Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives. Journal of the American Chemical Society, 126(27), 8546-53. https://doi.org/10.1021/ja048342i
Mas-Torrent, Marta, et al. "Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives." Journal of the American Chemical Society vol. 126,27 (2004): 8546-53. doi: https://doi.org/10.1021/ja048342i
Mas-Torrent M, Hadley P, Bromley ST, Ribas X, Tarrés J, Mas M, Molins E, Veciana J, Rovira C. Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives. J Am Chem Soc. 2004 Jul 14;126(27):8546-53. doi: 10.1021/ja048342i. PMID: 15238013.
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Showing 1 to 12 of 401 entries