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  • 1.
    Ahlford, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ryberg, Per
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Nordin, Mikael
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Himo, Fahmi
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Mechanistic investigation of enantioswitchable catalysts for asymmetric transfer hydrogenation2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco , CA, United States, March 21-25, 2010, Washington: American Chemical Society , 2010Conference paper (Other academic)
  • 2.
    Ahlsten, Nanna
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Martín-Matute, Belén
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rhodium-catalysed coupling of allylic, homoallylic, and bishomoallylic alcohols with aldehydes and N-tosylimines2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco, CA, United States, March 21-25, 2010, American Chemical Society , 2010Conference paper (Other academic)
  • 3.
    Alam, Rauful
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Raducan, Mihai
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Szabó, Kálmán J.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Diastereoselective allylboration of wide variety of carbonyl compounds using allylboronic acids: Construction of adjacent tertiary and quaternary centers2013In: Abstracts of papers of The American Chemical Society, American Chemical Society (ACS), 2013, Vol. 246, p. 364-ORGN-Conference paper (Refereed)
  • 4. Ali, Majid
    et al.
    Bashir, Tariq
    University of Borås, School of Engineering.
    Persson, Nils-Krister
    Skrifvars, Mikael
    University of Borås, School of Engineering.
    Stretch Sensing Properties of PEDOT Coated Conductive Yarns Produced by OCVD Process2011Conference paper (Refereed)
  • 5.
    Andersson, Håkan S.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Karlsson, Jesper G.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Svenson, Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Can template-template self-association contribute to polymer-ligand recognition characteristics?2000Conference paper (Refereed)
  • 6.
    Andersson, Håkan S.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Piletsky, S A
    Mosbach, K
    Koch-Schmidt, Ann-Christin
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Novel recognition elements for improved molecularly imprinted polymer stereoselectivity1997Conference paper (Refereed)
  • 7. Andersson, L I
    et al.
    Nicholls, Ian Alan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Mosbach, K
    Immunoassays using molecularly imprinted polymers1995In: Immunoanalysis of agrochemicals: emerging technologies / [ed] Judd O. Nelson, Alexander E. Karu and Rosie B. Wong, American Chemical Society (ACS), 1995, p. 89-97Conference paper (Other academic)
  • 8.
    Athley, Karin
    et al.
    RISE, Innventia.
    Granlöf, Lars
    RISE, Innventia.
    Söderberg, Daniel
    RISE, Innventia.
    Ström, Göran
    RISE, Innventia.
    Optimizing the benefit of retention chemicals2014Conference paper (Refereed)
  • 9.
    Aydin, Juhanes
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Szabó, Kálmán
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Enantioselective palladium pincer complex catalyzed carbon carbon coupling reactions between tosylimines and various nucleophiles2008In: Abstracts of Papers, 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008, Washington, DC: American Chemical Society , 2008Conference paper (Other academic)
  • 10.
    Aydin, Juhanes
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Szabó, Kálmán J.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Mechanistic considerations for the enantioselective palladium pincer complex catalyzed carbon-carbon coupling reactions2008In: Abstracts of Papers, 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008, Washington, DC: American Chemical Society , 2008Conference paper (Other academic)
  • 11. Back, Marcus
    et al.
    Nyhlén, Jonas
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kvarnström, Ingemar
    Rosenquist, Åsa
    Samuelsson, Bertil
    Design, synthesis and SAR of potent statin-based β-secretase inhibitors: Exploration of P1 phenoxy and benzyloxy residues2007Conference paper (Other academic)
  • 12.
    Bielawski, Marcin
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhu, Mingzhao
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Olofsson, Berit
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Efficient and general one-pot synthesis of diaryliodonium triflates: scope and limitations2007In: SIS Report: The 10th Symposium on Iodine Science, Chiba University, Japan 2007, 2007, p. 19-22Conference paper (Other academic)
  • 13.
    Blomquist, G.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
    Engler, H.
    Wall, A.
    Sandell, J.
    Koivisto, P.
    Långström, B.
    Reference tissue methods in analyzing brain uptake of PIB with PET2003In: EANM, Amsterdam, 2003Conference paper (Other scientific)
  • 14.
    Bogár, Krisztián
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Olofsson, Berit
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Fransson, Ann-Britt L.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Bäckvall, Jan-E.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Asymmetric synthesis of 3,5-disubstituted piperidines by enzyme-metal combo catalysis2006In: Enzymatic Synthesis, Stockholm, Sweden, 2006Conference paper (Other (popular science, discussion, etc.))
  • 15.
    Buitrago, Elina
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Lundberg, Helena
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Andersson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ryberg, Per
    Aztra Zeneca, Global Process R&D, Södertälje, Sweden.
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Selective reduction of heteroaromatic ketones: A combinatorial approach2011Conference paper (Other academic)
    Abstract [en]

    The enantioselective reduction of prochiral ketones is a most productiveway towards enantio enriched secondary alcohols used in the preparation of biologically active compounds. There are numerous transition metal catalyzed methods for this transformation, particularly based on Ru(II)-and Rh(I)-complexes, but there is a demand for a larger substrate scope. Heteroaromatic ketones are traditionally more challenging substrates. Normally a catalyst is developed for one benchmark substrate, and asubstrate screen is made with the best performing catalyst. Using this methodology, there is a high probability that for different substrates, another catalyst could outperform the one used. We have executed a multiple screen, containing a variety of different ligands together with both Ru and Rh, and heteroaromatic ketones to fine-tune, and find the optimum catalyst depending on the substrate. The acquired information was used to synthesize known, biologically active compounds, where the key reduction steps were performed with high enantioselectivities and yields.

  • 16.
    Buitrago, Elina
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zani, Lorenzo
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Fe/NHC-catalyzed hydrosilylation of aromatic ketones2009In: Abstracts of Papers, 238th ACS National Meeting, Washington, DC, United States, August 16-20, 2009, Washington, DC: American Chemical Society , 2009Conference paper (Other academic)
  • 17.
    Bäckvall, Jan-Erling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Catalytic asymmetric synthesis via combined metal and enzyme catalysis2009In: 3rd Hellenic Symposium on Organic Synthesis, October 15-17, 2009, Athens, Greece: Abstracts of papers, Athens, 2009Conference paper (Other academic)
  • 18.
    Bäckvall, Jan-Erling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Palladium- and ruthenium-catalyzed redox reactions in selective organic synthesis2009In: Abstract of LOST II Symposium in honour of Prof. Alain Krief, March 18-20, 2009, Namur, Belgium, 2009Conference paper (Other academic)
  • 19.
    Bäckvall, Jan-Erling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Pd- and Ru-catalyzed redox reactions in catalysis. Application to the combination with enzyme catalysis2009In: Abstract of 42nd Jahrestreffen Deutscher Katalytiker, March 11-13, 2009, Weimar, Germany, 2009Conference paper (Other academic)
  • 20.
    Bäckvall, Jan-Erling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Recent advances in the combination of metal and enzyme catalysis2009In: Abstract of the 10th Netherlands Catalysis and Chemistry Conference (NCCC-X), March 2-4, 2009, Noordwijkerhout, the Netherlands, 2009Conference paper (Other academic)
  • 21.
    Chedid, Fadia
    et al.
    RISE, Innventia.
    Aldaeus, Fredrik
    RISE, Innventia.
    Jacobs, Anna
    RISE, Innventia.
    Lignin molecular mass determined using size-exclusion chromatography and MALDI-TOF mass spectrometry2014Conference paper (Refereed)
  • 22.
    Córdova, Armando
    et al.
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Ibrahem, Ismail
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Afewerki, Samson
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Breistein, Palle
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Deiana, Luca
    Zhao, Gui-Ling
    Dziedzic, Pawel
    Pirttilä, Kristian
    Lin, Shuangzheng
    TOC-Trends in Organic Chemistry: Selective Catalysis2010Conference paper (Other academic)
  • 23.
    Dedic, D.
    et al.
    RISE, Innventia.
    Iversen, T.
    RISE, Innventia.
    Sandberg, T.
    Ek, M.
    Chemical analysis of wood extractives and lignin in the oak wood of the 380 year old Swedish warship vasa2011Conference paper (Refereed)
  • 24.
    Deiana, Luca
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ibrahem, Ismail
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramon
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Catalytic asymmetric aziridination of α, β- unsaturated aldehydes2011In: Abstracts of Papers, 242nd ACS National Meeting & Exposition, Denver, CO, United States, August 28-September 1, 2011, American Chemical Society , 2011Conference paper (Other academic)
    Abstract [en]

    The development, scope and application of the highly enantioselective organocatalytic aziridination of a, b- unsaturated aldehydes is presented. The aminocatalytic aziridination of a, b- unsaturated aldehydes enables the asymmetric formation of b-formylaziridines with up to >19:1 dr and 99% ee. The aminocatalytic aziridination of a-monosobstituted enals gives access to terminal a-substituted-a-formyl aziridines in high yields and up to 99% ee. In the case of the organocatalytic aziridination of disubstituted a, b-unsaturated aldehydes, the transformations gives nearly enantiomeric pure b-formyl-functionalized aziridine products. A higly enantioselective one-pot cascade sequence based on combination of asymmetric amine and N-heterocyclic carbene catalysis is also disclosed. This transformation gives the corresponding N-Boc and N-Cbz protected b-amino acid esters with ee´s ranging from 92-99%.

  • 25.
    Deiana, Luca
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Dziedzic, Pawel
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ullah, Farman
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Lin, Shuangzheng
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Dynamic kinetic asymmetric transformation (DYKAT) by combination of amine and transition metal cascade catalysis2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco, CA, United States, March 21-25, 2010, Washington, D C: American Chemical Society , 2010Conference paper (Other academic)
  • 26.
    Dziedzic, Pawel
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Schyman, Patric
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kullberg, Martin
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Highly enantioselective organocatalytic addition of aldehydes to acylimines: Asymmetric syntheses of the paclitaxel and docetaxel side-chains and their analogs2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco, CA, United States, March 21-25, 2010, Washington, D C: American Chemical Society , 2010Conference paper (Other academic)
  • 27.
    Engler, H.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Blomquist, G.
    Nordberg, A.
    Wall, A.
    Estrada, S.
    Koivisto, P.
    Savitcheva, I.
    Sandell, J.
    Barletta, J.
    Antoni, Gunnar
    Bergström, M.
    Långström, B.
    PIB: a new tracer for imaging amyloid-b deposition in vivo. Comparison with FDG2003In: AMI, Madrid Spanien, 2003Conference paper (Other academic)
  • 28.
    Frölander, Anders
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Lutsenko, Serghey
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Privalov, Timofei
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Moberg, Christina
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    OH-Metal hydrogen bond in Pd- and Ir-catalyzed allylic alkylations2006In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, p. ORGN-259-Conference paper (Other academic)
    Abstract [en]

    Phosphinooxazolines carrying 4-hydroxybenzyl and 4-methoxybenzyl substituents exhibit contrasting behavior in Pd- and Ir-catalyzed allylic alkylations.  Whereas catalysts with the methoxy-contg. ligand generally provide products with high ee's, use of catalysts prepd. from the hydroxy contg. ligand results in products with low ee's or even racemates.  DFT calcns. suggest the presence of a hydrogen bond with Pd(0) as proton acceptor in the hydroxy contg. olefin Pd(0) complexes, which induces a conformational change in the ligand leading to different stereoselectivity.  We have previously obsd. the same kind of dramatic changes of enantioselectivities in palladium-catalyzed allylations upon methylation of hydroxy-contg. pyridinooxazolines and bisoxazolines.

  • 29.
    Golker, Kerstin
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Towards Molecular Dynamics-Based Rational Design of Polymeric Recognition Systems2010Conference paper (Refereed)
    Abstract [en]

    Molecular imprinting is a technique used to design polymeric recognition materials with selectivity for a predetermined structure. The molecular imprinting process generates cavities in the polymer matrix that are complementary in size, shape and functionality to the template-structure. The recognition properties of molecularly imprinted polymers (MIPs) are comparable to those of antibodies and enzymes, which make MIPs utilizable in a wide range of application areas including biomimetic assays and biosensors [1]. Previous studies have shown that the prepolymerization step is central for the establishment of high affinity binding sites in MIPs [2]. However, our understanding of the physical mechanisms underlying MIP formation and template recognition is still limited. With the rapid increase of computational power and the development of suitable software molecular dynamics (MD) simulation methods have become a valuable theoretical tool to aid our understanding of the molecular imprinting process, and even in the development of rational design strategies [2]. Recently the first simulation of a complete prepolymerization mixture was presented [3].

    Here we present 10 ns MD simulations of a series of all-component prepolymerization mixtures. The simulated systems were assembled with different molar ratios using the local anaesthetic bupivacaine as the template, methacrylic acid (MAA) as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the crosslinker, 2,2’-azobis-(2-methylpropionitrile) (AIBN) as the initiator and toluene as the solvent. The simulations were performed using the AMBER (v. 10.0 UCSF, San Francisco, CA) suite of programs (4) and the GAFF [6] force field. Molecular trajectories were evaluated with radial distribution functions and hydrogen bond analysis.

     

     

    References

    1. Alexander, C.; Andersson, H. S.; Andersson, L. I.; Ansell, R. J.; Kirsch, N.; Nicholls, I. A.; O´Mahony, J.; Whitcombe, J., J. Mol. Recognit. (2006), 19, 106-180
    2. Nicholls, I. A.; Andersson, H. S.; Charlton, C.; Henschel, H.; Karlsson, B. C. G.; Karlsson, J. G.; O´Mahony, J.; Rosengren, A. M.; Rosengren, K. J.; Wikman, S. Biosens. Bioelectron. (2009), 25, 543-552
    3. Karlsson, B. C. G.; O´Mahony, J.; Karlsson, J. G.; Bengtsson, H.; Eriksson, L. A.; Nicholls, I. A. J. Am. Chem. Soc. (2009), 131, 13297-13304
    4. Case, D. A.; Cheatham, T. E.; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. Comput. Chem. (2009), 26, 1668-1688
    5. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. (2004), 25, 1157-1174

     

  • 30.
    Golker, Kerstin
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Towards Molecular Dynamics-Based Rational Design of Synthetic Polymer Recognition Systems2010Conference paper (Refereed)
    Abstract [en]

    Molecularly imprinted polymers (MIPs) are polymeric receptors with selectivity for a predetermined structure. The molecular imprinting process generates cavities in a synthetic polymer matrix that are complementary in size, shape and functionality to the template. MIPs exhibit recognition properties analogous to their biological counterparts, such as antibodies, and can be utilized in a wide range of application areas [1]. Nonetheless, the physical mechanisms underlying MIP formation and template recognition are still poorly understood. Molecular dynamics (MD) based computer simulations are a valuable theoretical tool which may be used to aid our understanding of the molecular imprinting process, and even for the development of rational design strategies [2]. Recently the first MD simulation of a complete prepolymerization mixture was presented [3].

    In the present work, MD simulations of a series of all-component prepolymerization mixtures were performed, using the local anaesthetic bupivacaine as the template, methacrylic acid (MAA) as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the crosslinker, 2,2’-azobis-(2-methylpropionitrile) (AIBN) as the initiator and toluene as the solvent. The simulated systems differed in the molar fraction of MAA. Systems were evaluated with radial distribution functions and hydrogen bond analyses. By correlating the results with the rebinding behaviour of a series of synthesized MIPs the importance of the stoichiometry between template, functional monomer and crosslinker was highlighted. The analysis of the MD simulations revealed strong competition for hydrogen bonding between the carbonyl oxygen’s of MAA and EGDMA and the amide proton of bupivacaine. Moreover, the hydrogen bonding contact between EGDMA and bupivacaine remained nearly unaffected by the varied molar fraction MAA in the different systems demonstrating the role of the crosslinker being more important as generally accepted.

     

    References

    [1]             Alexander, C.; Andersson, H. S.; Andersson, L. I.; Ansell, R. J.; Kirsch, N.; Nicholls, I. A.; O´Mahony, J.; Whitcombe, J., J. Mol. Recognit., 19, 106-180 (2006)

    [2]            Nicholls, I. A.; Andersson, H. S.; Charlton, C.; Henschel, H.; Karlsson, B. C. G.; Karlsson, J. G.; O´Mahony, J.; Rosengren, A. M.; Rosengren, K. J.; Wikman, S. Biosens. Bioelectron., 25, 543-552 (2009)

    [3]            Karlsson, B. C. G.; O´Mahony, J.; Karlsson, J. G.; Bengtsson, H.; Eriksson, L. A.; Nicholls, I. A. J. Am. Chem. Soc., 131, 13297-13304 (2009)

  • 31.
    Golker, Kerstin
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Towards the use of molecular dynamics as a predictive tool in the design of molecularly imprinted polymers2010Conference paper (Refereed)
    Abstract [en]

    Through the rapid increase in computational power and the development of suitable software, molecular dynamics (MD) has become a promising tool for use in the development of molecularly imprinted polymers (MIPs).1 MD is a computational method based on Newtonian mechanics, which enables the simultaneous simulation of thousands of discrete molecules, and can be used to establish the states of the molecular species present in MIP-prepolymerization mixtures. As detailed understanding of the molecular basis for formation of high affinity MIP sites is still lacking and the physical mechanism underlying specific recognition is still a matter of debate, the use of MD as a tool to investigate MIP-prepolymerization mixtures is highly motivated.1 Recently the first MD simulation of an all-component prepolymerization mixture was presented, which gave a detailed picture of the underlying monomer-template interactions important for the “molecular memory” in MIPs.2

    Here, we present results obtained from a series of MD simulations representing all-component MIP/REF prepolymerization mixtures assembled with differences in stoichiometries of functional and crosslinking monomer. In these mixtures, the local anaesthetic drug bupivacaine was used as a template, methacrylic acid as the functional monomer, ethylene dimethacrylate as crosslinking monomer, 2,2’-azobis-(2-methylpropionitrile) as the initiator and toluene as the solvent. Bupivacaine complexation in each system was evaluated with radial distribution functions and hydrogen bond analyses. By correlating the results with the rebinding behaviour of a series of synthesized bupivacaine-MIPs, the relationship between the degree of crosslinking and MIP-performance was highlighted.

    [1] Nicholls, I. A.; Andersson, H. S.; Charlton, C.; Henschel, H.; Karlsson, B. C. G.; Karlsson, J. G.; O´Mahony, J.; Rosengren, A. M.; Rosengren, K. J.; Wikman, S. Biosens. Bioelectron., 25, 543-552 (2009)

    [2] Karlsson, B. C. G.; O´Mahony, J.; Karlsson, J. G.; Bengtsson, H.; Eriksson, L. A.; Nicholls, I. A. J. Am. Chem. Soc., 131, 13297-13304 (2009)

  • 32.
    Gorlov, Mikhail
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Lindborg, Anders
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Karlsson, Martin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Tian, Haining
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Optimization of dye-sensitized solar cells based on organic dyes2010In: ACS National Meeting Book of Abstracts, 2010Conference paper (Refereed)
    Abstract [en]

    Dye-sensitized solar cells (DSSCs) were discovered by O'Reagan and Grätzel in 1991. Lots of research has been done since then, trying to improve the cell efficiency in generating electrical power from sunlight. The most efficient DSSCs used today are based on ruthenium(II) bipyridyle complexes as sensitizers, combined with an electrolyte consisting of iodide/triiodide redox couple in an organic solvent. Volatility of the organic solvents limits industrial application of DSSCs, and relatively high price for ruthenium metal make it expensive to produce DSSCs using these materials on an industrial scale. Therefore, the less expensive organic dyes and non-volatile solvents like ionic liquids (ILs) are favorable to use. In this work, we present a study of two organic dyes (D9L6 and TH208 shown in Figure 1, left and right, respectively) and their behavior with deferent electrolytes in DSSCs.

  • 33.
    Haugaard-Kedström (published under the name Haugaard-Jönsson), Linda M.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Hossain, Akther
    Daly, Norelle
    Bathgate, Ross
    Craik, David
    Wade, John
    Rosengren, Johan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Structural characterization of a H3-INSL5 relaxin peptide chimera2007In: Proceedings of the 4th International Peptide Symposium / [ed] Wilce, Jackie, Cairns, Australia, 2007Conference paper (Refereed)
  • 34.
    Henschel, Henning
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Insights into the Isomerisation Mechanism of Warfarin2010Conference paper (Refereed)
    Abstract [en]

    Warfarin is one of the most commonly used drugs in anticoagulent therapy. Notwithstanding its wide use, achieving correct dosage is often a major challenge due to its narrow therapeutic window.[1] The bioavailability of warfarin is believed to be greatly influenced by the environment-dependent composition of the ensemble of isomers present. While the different structures of warfarin have been discussed in earlier publications,[2] details of the mechanism underlying the formation of the cyclic hemiacetal (Figure 1) had not yet been investigated.

    Figure 1. Cyclization reaction of warfarin.

    Figure 2. Transition state in presence of one water molecule.

     

    We have now studied the reaction by means of density functional calculations. Comparison of results from calculations performed on the isolated warfarin molecule and in presence of water molecules (compare Figure 2) highlight the importance of intermolecular interactions in the key proton transfer step for the reaction to proceed. A viable model for the mechanism underlying the isomerisation shall be presented.

     

     

    References

    [1]             J. Ansell, J. Hirsh, L. Poller, H. Bussey, A. Jacobsen and E. Hylek, Chest, 126, 204S (2004).

    [2]            B. C. G. Karlsson, A. M. Rosengren, P. O. Andersson and I. A. Nicholls, J. Phys. Chem. B, 111,10520 (2007).

  • 35.
    Jacobs, Anna
    et al.
    RISE, Innventia.
    Aldaeus, Fredrik
    RISE, Innventia.
    Lignin and hemicellulose characterization for the biorefinery2014Conference paper (Refereed)
  • 36.
    Jacobs, Anna
    et al.
    RISE, Innventia.
    Aldaeus, Fredrik
    RISE, Innventia.
    Chedid, Fadia
    RISE, Innventia.
    Molecular mass distribution of lignin from black liquor: methods comparison2014Conference paper (Refereed)
  • 37.
    Jalalian, Nazli
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ishikawa, Eloisa E.
    Universidade de Sao Paulo, Instituto de Quimica.
    Silva Jr., Luiz F.
    Universidade de Sao Paulo, Instituto de Quimica.
    Olofsson, Berit
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Room temperature, metal-free synthesis of diaryl ethers with use of diaryliodonium salts2011In: Abstracts of Papers, 242nd ACS National Meeting & Exposition, Denver, CO, United States, August 28-September 1, 2011, American Chemical Society , 2011Conference paper (Other academic)
    Abstract [en]

    Diaryl ethers are common structural features in numerous natural products and biol. active compds.  Despite more than a century of immense focus on finding efficient synthetic routes to this compd. class, diaryl ethers remain difficult to obtain.  Routes that are catalytic in copper have been developed, but high catalyst loadings, excess reagents, elevated temps. and long reaction times are still needed.  Pd-catalyzed cross-couplings of phenols and aryl halides at temps. up to 100 °C have recently been reported to give high yields of diaryl ethers.  Diaryliodonium salts are non-toxic alternatives to transition metals in the synthesis of diaryl ethers and we have recently developed effective synthetic routes to these salts.  Herein we report a fast, high-yielding synthesis of diaryl ethers.  The reaction conditions are mild, metal-free, and avoid the use of halogenated solvents, additives, or excess reagents.  Precautions to avoid air or moisture are not needed.  The scope includes ortho- and halo-substituted diaryl ethers, which are difficult to obtain by metal-catalyzed protocols .

  • 38.
    Jalalian, Nazli
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Olofsson, Berit
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Asymmetric α-arylation of carbonyl compounds with chiral diaryliodonium salts2009In: Abstracts of Papers, 238th ACS National Meeting, Washington, DC, United States, August 16-20, 2009, Washington, D.C.: American Chemical Society , 2009Conference paper (Other academic)
  • 39.
    Johannesson, Petra
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
    Lindeberg, Gunnar
    Tong, Weimin
    Gogoll, Adolf
    Karlen, Anders
    Hallberg, Anders
    A flexible regioselective method for bicyclization of peptides.1999In: Peptides for the New Millennium, Proceedings of the American Peptide Symposium, 16th, Minneapolis, MN, United States, 1999, p. 153-154Conference paper (Other scientific)
  • 40.
    Johnston, Eric V
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Karlsson, Erik A
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kärkäs, Markus
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Lee, Bao-Lin
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Novel dinuclear Ru-complex for water oxidation2010In: Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010 (2010), American Chemical Society , 2010Conference paper (Other academic)
  • 41.
    Kalek, Marcin
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Jezowska, Martina
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Stawinski, Jacek
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Palladium-catalyzed propargylic substitution with phosphorus nucleophiles2010In: Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010, Washington, D C: American Chemical Society , 2010Conference paper (Other academic)
  • 42.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    The Effect of Warfarin’s Structural Diversity on Permeation Across a DPPC Bilayer Membrane2010Conference paper (Refereed)
    Abstract [en]

    Warfarin is an oral anticoagulant drug used to prevent thrombolic disorders such as myocardial infarction and stroke by inhibiting the active site of vitamin-K dependent epoxide reductase (VKOR) [1]. Despite being in widespread use and having a narrow therapeutic window, its mechanisms of action are not yet fully understood and incorrect warfarin dosage often leads to severe side effects. A factor limiting our understanding of warfarin’s bioavailability is warfarin’s structural diversity, which has been shown to be strongly affected by the nature of molecular environment e.g. solvent polarity and pH [2-7]. One of the major factors contributing to a drug’s biological effect is membrane transport, a process involving exposure of warfarin to environments of quite different character. Since a drug’s transport across membrane may include both active transport by carriers as well as diffusion-controlled processes, it may be envisaged that in order to fully predict warfarin’s anticoagulant effect these mechanisms must be carefully elucidated.

     

    Molecular dynamics (MD) simulations have previously been performed in order to obtain detailed information on static equilibrium as well as dynamic properties of small organic drugs in biomembranes. One of the most studied lipids in cell membrane simulations has been dipalmitoylphosphatidylcholine (DPPC) which is the most abundant phospholipid in cell membranes. Here we present lipid bilayer membrane transport properties for a series of warfarin structures previously reported in the literature using a fully solvated DPPC membrane model. Data extracted from simulations shed light on differences in membrane partioning as well as mobilities of warfarin isomers studied and a mechanism by which warfarin permeates through membranes in vivo is presented.

     

    References

    1. Landefeld, C.; Beyth, R. Am. J. Med. 1993, 95, 315-328.
    2. Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. J. Phys. Chem. B 2007, 111, 10520-10528.
    3. Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. J. Phys. Chem. B 2009, 113, 7945-7949.
    4. Karlsson, B. C. G.; Rosengren, A. M.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Submitted 2010.
    5. Rosengren, A. M.; Karlsson, B. C. G.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Submitted 2010.
    6. Nicholls, I. A.; Karlsson, B. C. G.; Rosengren, A. M.; Henschel, H. J. Mol. Recognit. 2010, In press.
    7. Henschel, H.; Karlsson, B. C. G.; Rosengren, A. M.; Nicholls, I. A. Submitted 2010.

     

  • 43.
    Karlsson, Björn C. G.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Rosengren, Annika M.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Näslund, Inga
    FOI, Swedish Defence Research Agency.
    Andersson, Per Ola
    FOI, Swedish Defence Research Agency.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    A molecularly imprinted polymer-based detection of Warfarin using time resolved fluorescence spectroscopy2010Conference paper (Refereed)
    Abstract [en]

    Warfarin is a clinically important drug widely used in the treatment of thrombolic disorders e.g. myocardial infarction and stroke.1 When administered, 99% of the drug present in blood is bound to the transport protein human serum albumin (HSA).2 On account of the fact that HSA demonstrates polymorphism and warfarin has a narrow therapeutic index, careful monitoring of the effect of drug-dosage must be performed.

    Currently, warfarin’s anticoagulant effect is measured by an indirect method in which the clotting time is measured and correlated to the amount of warfarin present. As current methods for self-monitoring are limited, the development of alternative robust and more sensitive methods is desirable.

    In this study, we have developed a non-covalent molecularly imprinted polymer3 (MIP) system with selectivity for warfarin.4 The HSA-like binding properties of this MIP were established in previous efforts to develop polymers capable of HSA-like binding of warfarin.5

    In principle, the fluorophoric nature of warfarin should allow for the fluorescence spectroscopy-based detection of the drug. Recent efforts by us,6-8 using a series of theoretical and spectroscopic studies have highlighted the complex nature of warfarin. In particular, the medium dependent isomerization of this drug illustrates why spectroscopy based methods for the direct detection of the drug has not been forthcoming. Results from these studies have been used to develop a method for the in situ detection of warfarin using time resolved fluorescence spectroscopy.

    (1)      Landefeld, C.; Beyth, R. Anticoagulant-related bleeding - epidemiology, prediction and prevention. Am. J. Med. 1993, 95, 315-328.

    (2)      Yacobi, A.; Udall, J. A.; Levy, G. Comparative pharmacokinetics of coumarin anticoagulants.18 Serum-protein binding as a determinant of warfarin body clearance and anticoagulant effect. Clin. Pharmacol Ther. 1976, 19, 552-558.

    (3)      Alexander, C.; Andersson, H. S.; Andersson, L. I.; Ansell, R. J.; Kirsch, N.; Nicholls, I. A.; O'Mahony, J.; Whitcombe, M. J. Molecular imprinting science and technology: A survey of the literature for the years up to and including 2003. Journal of Molecular Recognition 2006, 19, 106-180.

    (4)      Rosengren, A. M.; Karlsson, B. C. G.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Time resolved fluorescence spectroscopic detection of the anticoagulant warfarin: A sensor-based method for direct detection in blood plasma. 2010, Submitted.

    (5)      Karlsson, B. C. G.; Rosengren, A. M.; Näslund, I.; Andersson, P. O.; Nicholls, I. A. Synthetic Human Serum Albumin Sudlow I binding site mimics. 2010, Submitted.

    (6)      Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. The Spectrophysics of Warfarin: Implications for Protein Binding J. Phys. Chem. B 2007, 111, 10520-10528.

    (7)      Karlsson, B. C. G.; Rosengren, A. M.; Andersson, P. O.; Nicholls, I. A. Molecular Insights on the Two Fluorescence Lifetimes Displayed by Warfarin from Fluorescence Anisotropy and Molecular Dynamics Studies. J. Phys. Chem. B 2009, 113, 7945-7949.

    (8)      Nicholls, I. A.; Karlsson, B. C. G., Rosengren, A. M.. Henschel, H. Warfarin: an Environment-Dependent Switchable Molecular Probe. J. Mol. Recognit. 2010, in press.

  • 44.
    Karlsson, Erik A.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Privalov, Timofei
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Oxidation of ethers, alcohols, and unfunctionalized hydrocarbons by the methyltrioxorhenium/H2O2 system: a computational study on catalytic C-H bond activation2009In: Abstracts of Papers, 238th ACS National Meeting, Washington, DC, United States, August 16-20, 2009, Washington DC: American Chemical Society , 2009Conference paper (Other academic)
  • 45.
    Klunk, W.E.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
    Price, J.C.
    Meltzer, C.C.
    Wang, Y.
    Långström, B.
    Engler, H.
    Nordberg, A.
    Lopresti, B.J.
    Holt, D.P.
    Huang, G-F.
    Debnath, M.L.
    DeKosky, S.T.
    Mathis, C.A.
    HUMAN AMYLOID IMAGING IN CONTROLS, MCI AND AD WITH THE THIOFLAVIN-T DERIVATIVE, PIB2003Conference paper (Other scientific)
  • 46.
    Krochak, Paul
    et al.
    RISE, Innventia.
    Holm, Rickard
    RISE, Innventia.
    Söderberg, Daniel
    RISE, Innventia.
    Drag reduction characteristics of micro-fibrillated cellulose suspensions2011Conference paper (Refereed)
  • 47. Kuttel, Michelle
    et al.
    Mao, Yue
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Lundborg, Magnus
    CarbBuilder: an adjustable tool for building 3D molecular structures of carbohydrates for molecular simulation2011In:  Proceedings - 2011 7th IEEE International Conference on eScience, eScience 2011, , art. no. 6123304, 2011, p. 395-402Conference paper (Refereed)
    Abstract [en]

    CarbBuilder is a software tool for building 3D structures of carbohydrates, which are the most structurally varied of all molecular classes. CarbBuilder was designed with the dual aims of portability and adaptability, using an iterative software development approach. CarbBuilder employs a simple algorithm, using heuristics based upon experimental data to convert a primary structure description of a carbohydrate molecule into a three-dimensional structure file. This straightforward approach means that CarbBuilder can be easily adapted: users can add additional monosaccharide building blocks or alter the conformational defaults to suit specific requirements. The output carbohydrate structure can be used for subsequent molecular simulation investigations. CarbBuilder is freely available and portable: it is a text-based stand-alone program that can run on Windows, Linux and MacOS X systems without installation.

  • 48.
    Laakso, Johanna
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Borbas, Eszter
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Towards lanthanide-based responsive luminescent probes for the detection of reactive oxygen species2010In: Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010, American Chemical Society , 2010Conference paper (Other academic)
  • 49.
    Larsson, Johanna M
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Aydin, Juhanes
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Selander, Nicklas
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Szabó, Kálmán J
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Catalytic functionalization of allylic compounds via palladium(IV) intermediates2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco, CA, United States, March 21-25, 2010, American Chemical Society , 2010Conference paper (Other academic)
  • 50.
    Larsson, Karin
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
    Migration of Species on a Diamond (111) Surface1998In: Proceedings of the second symposium on Diamond Materials V. Vol. 97-32, 1998Conference paper (Refereed)
123 1 - 50 of 123
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