Articles de revues : « Chemical building blocks »

1

Toensemeier, Pat. « BUILDING BLOCKS ». Plastics Engineering 67, n^o 8 (septembre 2011) : 12–21. http://dx.doi.org/10.1002/j.1941-9635.2011.tb01942.x.

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Lavis, Luke D., et Ronald T. Raines. « Bright Building Blocks for Chemical Biology ». ACS Chemical Biology 9, n^o 4 (20 mars 2014) : 855–66. http://dx.doi.org/10.1021/cb500078u.

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Trost, Barry Martin. « Chemical Chameleons. Organosulfones as Synthetic Building Blocks ». Bulletin of the Chemical Society of Japan 61, n^o 1 (janvier 1988) : 107–24. http://dx.doi.org/10.1246/bcsj.61.107.

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Ryabukhin, Sergey V., Dmitriy M. Panov, Andrey S. Plaskon, Alexander Chuprina, Sergey E. Pipko, Andrey A. Tolmachev et Alexander N. Shivanyuk. « Combinatorial synthesis of chemical building blocks 1. Azomethines ». Molecular Diversity 16, n^o 4 (30 octobre 2012) : 625–37. http://dx.doi.org/10.1007/s11030-012-9407-9.

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Gumaste, J. L., et B. C. Swain. « Chemical Reaction Bonding of Earth Mud Building Blocks ». Transactions of the Indian Ceramic Society 60, n^o 1 (janvier 2001) : 34–36. http://dx.doi.org/10.1080/0371750x.2001.10799957.

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Kumar, Vinod, et Philip Longhurst. « Recycling of food waste into chemical building blocks ». Current Opinion in Green and Sustainable Chemistry 13 (octobre 2018) : 118–22. http://dx.doi.org/10.1016/j.cogsc.2018.05.012.

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BERTRAND, G. « ChemInform Abstract : Trialkylsilyldiazomethane Derivatives : Wonderful Chemical Building Blocks ». ChemInform 29, n^o 27 (21 juin 2010) : no. http://dx.doi.org/10.1002/chin.199827350.

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FAN, Z., et J. G. LU. « Nanostructured ZnO : Building Blocks for Nanoscale Devices ». International Journal of High Speed Electronics and Systems 16, n^o 04 (décembre 2006) : 883–96. http://dx.doi.org/10.1142/s0129156406004065.

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ZnO is attracting intensive attention for its versatile applications in transparent electronics, UV emitter, piezoelectric devices, chemical sensor and spin electronics. As one of the direct wide band gap semiconductors, it has advantages over GaN due to its larger exciton binding energy, better lattice match on heteroepitaxial growth and availability of single crystal substrate. Large effort has been invested in the growth of nanostructured ZnO to explore its potentials for nanoscale device applications. ZnO nanobelts, nanowires, nanorings, and nanohelixes demonstrate the diversity of ZnO nanostructures family. This review presents recent research on ZnO nanostructures. Issues of synthesis methods, optical, electrical, gas sensing and magnetic properties are summarized. These progresses constitute the basis for developing future applications in nanoscale electronics, optoelectronics, chemical sensor and spintronics.

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Shrestha, Ganesh, Matteo Panza, Yashapal Singh, Nigam P. Rath et Alexei V. Demchenko. « Indolylthio Glycosides As Effective Building Blocks for Chemical Glycosylation ». Journal of Organic Chemistry 85, n^o 24 (6 juillet 2020) : 15885–94. http://dx.doi.org/10.1021/acs.joc.0c00943.

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Ranade, Sneha C., Sophon Kaeothip et Alexei V. Demchenko. « Glycosyl Alkoxythioimidates as Complementary Building Blocks for Chemical Glycosylation ». Organic Letters 12, n^o 24 (17 décembre 2010) : 5628–31. http://dx.doi.org/10.1021/ol1023079.

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Hill, Douglas A., Lindsey E. Anderson, Casey J. Hill, Afshin Mostaghim, Victor G. J. Rodgers et William H. Grover. « MECs : "Building Blocks" for Creating Biological and Chemical Instruments ». PLOS ONE 11, n^o 7 (20 juillet 2016) : e0158706. http://dx.doi.org/10.1371/journal.pone.0158706.

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Remacle, Françoise, et Raphael D. Levine. « Quantum Dots as Chemical Building Blocks : Elementary Theoretical Considerations ». ChemPhysChem 2, n^o 1 (19 janvier 2001) : 20–36. http://dx.doi.org/10.1002/1439-7641(20010119)2:1<20 ::aid-cphc20>3.0.co;2-r.

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Aggarwal, Varinder K. « New uses for old building blocks ». Nature Chemistry 1, n^o 6 (septembre 2009) : 433–34. http://dx.doi.org/10.1038/nchem.346.

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BORMAN, STU. « ONE-POT ROUTE TO SUGAR BUILDING BLOCKS ». Chemical & ; Engineering News 85, n^o 17 (23 avril 2007) : 9. http://dx.doi.org/10.1021/cen-v085n017.p009.

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DAGANI, RON. « Spheres, tubes assembled from calixarene building blocks ». Chemical & ; Engineering News 77, n^o 33 (16 août 1999) : 5. http://dx.doi.org/10.1021/cen-v077n033.p005b.

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Peters, E. Henrik, et Marcel Mayor. « Monofunctionalized Gold Nanoparticles : Fabrication and Applications ». CHIMIA International Journal for Chemistry 75, n^o 5 (28 mai 2021) : 414–26. http://dx.doi.org/10.2533/chimia.2021.414.

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An overview of various approaches to synthesize gold nanoparticles (AuNPs) bearing one single chemically addressable unit and their diverse fields of application is presented. This comprehensive review not only describes the strategies pursued to obtain monofunctionalized AuNPs, but also reports their behavior as 'massive' molecules in wet chemical protocols and the scope of their applications. The latter reaches from site-specific labels in biomolecules over mechanical barriers in superstructures to building blocks in hybrid nano-architectures. The complementing physical properties of AuNPs combined with precise chemical control of their attachment makes these objects promising building blocks for numerous proof-of-concept experiments and applications.

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Babu, K. Naresh, Fedaa Massarwe, Reddy Rajasekhar Reddy, Nadim Eghbarieh, Manuella Jakob et Ahmad Masarwa. « Unsymmetrical 1,1-Bisboryl Species : Valuable Building Blocks in Synthesis ». Molecules 25, n^o 4 (20 février 2020) : 959. http://dx.doi.org/10.3390/molecules25040959.

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Unsymmetrical 1,1-bis(boryl)alkanes and alkenes are organo-bismetallic equivalents, which are synthetically important because they allow for sequential selective transformations of C–B bonds. We reviewed the synthesis and chemical reactivity of 1,1-bis(boryl)alkanes and alkenes to provide information for the synthetic community. In the first part of this review, we disclose the synthesis and chemical reactivity of unsymmetrical 1,1-bisborylalkanes. In the second part, we describe the synthesis and chemical reactivity of unsymmetrical 1,1-bis(boryl)alkenes.

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Demirel, Salih Emre, Jianping Li et M. M. Faruque Hasan. « Systematic process intensification using building blocks ». Computers & ; Chemical Engineering 105 (octobre 2017) : 2–38. http://dx.doi.org/10.1016/j.compchemeng.2017.01.044.

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van Benthem, R. A. T. M., A. Hofland, H. W. I. Peerlings et E. W. Meijer. « Ideally selective diisocyanate building blocks ». Progress in Organic Coatings 48, n^o 2-4 (décembre 2003) : 164–76. http://dx.doi.org/10.1016/s0300-9440(03)00097-3.

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Cheng, Zhiming, Erkin Kuru, Amit Sachdeva et Marc Vendrell. « Fluorescent amino acids as versatile building blocks for chemical biology ». Nature Reviews Chemistry 4, n^o 6 (13 mai 2020) : 275–90. http://dx.doi.org/10.1038/s41570-020-0186-z.

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Matter, A., F. C. Pignatale et B. Lopez. « Spatially resolving the chemical composition of the planet building blocks ». Monthly Notices of the Royal Astronomical Society 497, n^o 3 (29 juillet 2020) : 2540–52. http://dx.doi.org/10.1093/mnras/staa2137.

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ABSTRACT The inner regions of protoplanetary discs (from ∼0.1 to 10 au) are the expected birthplace of planets, especially telluric. In those high-temperature regions, solids can experience cyclical annealing, vapourisation, and recondensation. Hot and warm dusty grains emit mostly in the infrared domain, notably in N-band (8–13 μm). Studying their fine chemistry through mid-infrared spectro-interferometry with the new Very Large Telescope Interferometer (VLTI) instrument Multi AperTure mid-Infrared SpectroScopic Experiment (MATISSE), which can spatially resolve these regions, requires detailed dust chemistry models. Using radiative transfer, we derived infrared spectra of a fiducial static protoplanetary disc model with different inner-disc (<1 au) dust compositions. The latter were derived from condensation sequences computed at local thermodynamic equilibrium (LTE) for three initial C/O ratios: subsolar (C/O = 0.4), solar (C/O = 0.54), and supersolar (C/O = 1). The three scenarios return very different N-band spectra, especially when considering the presence of sub-micron-sized dust grains. MATISSE should be able to detect these differences and trace the associated sub-au-scale radial changes. We propose a first interpretation of N-band ‘inner-disc’ spectra obtained with the former VLTI instrument MID-infrared Interferometric instrument (MIDI) on three Herbig stars (HD 142527, HD 144432, HD 163296) and one T Tauri star (AS 209). Notably, we could associate a supersolar (‘carbon-rich’) composition for HD 142527 and a subsolar (‘oxygen-rich’) one for HD 1444432. We show that the inner-disc mineralogy can be very specific and not related to the dust composition derived from spatially unresolved mid-infrared spectroscopy. We highlight the need for including more complex chemistry when interpreting solid-state spectroscopic observations of the inner regions of discs, and for considering dynamical aspects for future studies.

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Kauffman, George B. « Organic Building Blocks of the Chemical Industry (Szmant, Harry H.) ». Journal of Chemical Education 67, n^o 3 (mars 1990) : A83. http://dx.doi.org/10.1021/ed067pa83.

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Cloonan, Carrie A., Carolyn A. Nichol et John S. Hutchinson. « Understanding Chemical Reaction Kinetics and Equilibrium with Interlocking Building Blocks ». Journal of Chemical Education 88, n^o 10 (octobre 2011) : 1400–1403. http://dx.doi.org/10.1021/ed1010773.

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Weis, Jonathan G., et Timothy M. Swager. « Thiophene-Fused Tropones as Chemical Warfare Agent-Responsive Building Blocks ». ACS Macro Letters 4, n^o 1 (8 janvier 2015) : 138–42. http://dx.doi.org/10.1021/mz5007848.

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Wang, Tinghua, Yashapal Singh, Keith J. Stine et Alexei V. Demchenko. « Investigation of Glycosyl Nitrates as Building Blocks for Chemical Glycosylation ». European Journal of Organic Chemistry 2018, n^o 47 (9 novembre 2018) : 6699–705. http://dx.doi.org/10.1002/ejoc.201801272.

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Guinan, Mieke, Ningwu Huang, Chris S. Hawes, Marcelo A. Lima, Mark Smith et Gavin J. Miller. « Chemical synthesis of 4′-thio and 4′-sulfinyl pyrimidine nucleoside analogues ». Organic & ; Biomolecular Chemistry 20, n^o 7 (2022) : 1401–6. http://dx.doi.org/10.1039/d1ob02097h.

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Kamiya, Toshio, et Masashi Kawasaki. « ZnO-Based Semiconductors as Building Blocks for Active Devices ». MRS Bulletin 33, n^o 11 (novembre 2008) : 1061–66. http://dx.doi.org/10.1557/mrs2008.226.

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AbstractThis article provides a review of materials and devices of wide-bandgap oxide semiconductors based on ZnO, highlighting the nature of the chemical bond. The electronic structures of these materials are very different from those of conventional covalently bonded semiconductors, owing to the ionic nature of the chemical bonds. Therefore, one needs to design and optimize fabrication processes and structures of active devices containing such materials, taking into account the peculiar defect formation mechanisms. A variety of active devices that have clear advantages over the conventional ones have been demonstrated, for example, ultraviolet light-emitting diodes, quantum Hall devices, and transparent and flexible thin-film transistors with high electron mobility, paving the way for future applications. The reasons behind the successes identify future challenges in research on oxide semiconductors.

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Scanlon, James J., et Stephen P. Wren. « Unearthing novel thiazolidinone building blocks as carboxylic acid bioisosteres ». Future Medicinal Chemistry 12, n^o 20 (octobre 2020) : 1855–64. http://dx.doi.org/10.4155/fmc-2020-0192.

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Aim: Thiazolidinones were prepared as building blocks for the replacement of carboxylic acids. Materials & methods: Chemical syntheses of thiazolidinones were developed. In addition, the drug-likeness of the target compounds was evaluated in silico. Results: The prepared compounds included the novel structure 4; 5-(3-Iodophenylmethylene)-2,4-thiazolidinedione. Conclusion: Exploration of the methods required to synthesize thiazolidinone building blocks was completed. This work allows future generation of bioisosteric analogs of drugs.

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van Oirschot, Pim, Else Starkenburg, Amina Helmi et Gijs Nelemans. « Building Blocks of the Milky Way's Stellar Halo ». Proceedings of the International Astronomical Union 11, S317 (août 2015) : 373–74. http://dx.doi.org/10.1017/s1743921315007061.

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AbstractWe study the assembly history of the stellar halo of Milky Way-like galaxies using the six high-resolution Aquarius dark matter simulations combined with the Munich-Groningen semi-analytic galaxy formation model. Our goal is to understand the stellar population contents of the building blocks of the Milky Way halo, including their star formation histories and chemical evolution, as well as their internal dynamical properties. We are also interested in how they relate or are different from the surviving satellite population. Finally, we will use our models to compare to observations of halo stars in an attempt to reconstruct the assembly history of the Milky Way's stellar halo itself.

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Leem, Gyu. « Photoelectrochemical Lignin Conversion to Chemical Building Blocks using Nanostructured Semiconductor Photoelectrodes ». ECS Meeting Abstracts MA2021-02, n^o 24 (19 octobre 2021) : 789. http://dx.doi.org/10.1149/ma2021-0224789mtgabs.

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Cassone, Giuseppe, et Franz Saija. « Interstellar chemical reactions toward the synthesis of the life's building blocks ». Physics of Life Reviews 38 (septembre 2021) : 140–42. http://dx.doi.org/10.1016/j.plrev.2021.05.001.

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Danilowicz, Claudia, Eduardo Cortón et Fernando Battaglini. « Osmium complexes bearing functional groups : building blocks for integrated chemical systems ». Journal of Electroanalytical Chemistry 445, n^o 1-2 (mars 1998) : 89–94. http://dx.doi.org/10.1016/s0022-0728(97)00484-1.

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Yildiz, I., J. Mukherjee, M. Tomasulo et F. M. Raymo. « Electroactive Films of Multicomponent Building Blocks ». Advanced Functional Materials 17, n^o 5 (23 mars 2007) : 814–20. http://dx.doi.org/10.1002/adfm.200600873.

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Blount, Drew, Peter Banda, Christof Teuscher et Darko Stefanovic. « Feedforward Chemical Neural Network : An In Silico Chemical System That Learns xor ». Artificial Life 23, n^o 3 (août 2017) : 295–317. http://dx.doi.org/10.1162/artl_a_00233.

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Inspired by natural biochemicals that perform complex information processing within living cells, we design and simulate a chemically implemented feedforward neural network, which learns by a novel chemical-reaction-based analogue of backpropagation. Our network is implemented in a simulated chemical system, where individual neurons are separated from each other by semipermeable cell-like membranes. Our compartmentalized, modular design allows a variety of network topologies to be constructed from the same building blocks. This brings us towards general-purpose, adaptive learning in chemico: wet machine learning in an embodied dynamical system.

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Grzelczak, Marek, Luis M. Liz-Marzán et Rafal Klajn. « Stimuli-responsive self-assembly of nanoparticles ». Chemical Society Reviews 48, n^o 5 (2019) : 1342–61. http://dx.doi.org/10.1039/c8cs00787j.

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Urata, Kouichi, et Naotake Takaishi. « The alkyl glycidyl ether as synthetic building blocks ». Journal of the American Oil Chemists' Society 71, n^o 9 (septembre 1994) : 1027–33. http://dx.doi.org/10.1007/bf02542274.

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Goodman, M., et H. Shao. « Peptidomimetic building blocks for drug discovery : An overview ». Pure and Applied Chemistry 68, n^o 6 (1 janvier 1996) : 1303–8. http://dx.doi.org/10.1351/pac199668061303.

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Zimmerer, Julia, Dennis Pingen, Sandra K. Hess, Tobias Koengeter et Stefan Mecking. « Integrated extraction and catalytic upgrading of microalgae lipids in supercritical carbon dioxide ». Green Chemistry 21, n^o 9 (2019) : 2428–35. http://dx.doi.org/10.1039/c9gc00312f.

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Schneider, Thomas H., Max Rieger, Kay Ansorg, Alexandre N. Sobolev, Tanja Schirmeister, Bernd Engels et Simon Grabowsky. « Vinyl sulfone building blocks in covalently reversible reactions with thiols ». New Journal of Chemistry 39, n^o 7 (2015) : 5841–53. http://dx.doi.org/10.1039/c5nj00368g.

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A combination of quantum-chemical calculations, Hirshfeld surface analyses and reactivity studies predicts how to turn vinyl sulfones into electrophiles that react covalently but reversibly with thiols.

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Zhang, Yue-Biao, et Jie-Peng Zhang. « Porous coordination polymers constructed from anisotropic metal–carboxylate–pyridyl clusters ». Pure and Applied Chemistry 85, n^o 2 (17 novembre 2012) : 405–16. http://dx.doi.org/10.1351/pac-con-12-06-08.

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While isotropic metal–carboxylate clusters as secondary building blocks have enabled the rational design of porous coordination polymers (PCPs) with predictable topologies, augmented metal–carboxylate–pyridyl clusters can be used as anisotropic secondary building blocks to facilitate the construction of higher-connectivity frameworks and control over structural directionality in self-assembly.

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Mosquera, Marta E. G., Gerardo Jiménez, Vanessa Tabernero, Joan Vinueza-Vaca, Carlos García-Estrada, Katarina Kosalková, Alberto Sola-Landa et al. « Terpenes and Terpenoids : Building Blocks to Produce Biopolymers ». Sustainable Chemistry 2, n^o 3 (12 août 2021) : 467–92. http://dx.doi.org/10.3390/suschem2030026.

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Polymers are essential materials in our daily life. The synthesis of value-added polymers is mainly performed from fossil fuel-derived monomers. However, the adoption of the circular economy model based on the bioeconomy will reduce the dependence on fossil fuels. In this context, biorefineries have emerged to convert biomass into bioenergy and produce high value-added products, including molecules that can be further used as building blocks for the synthesis of biopolymers and bioplastics. The achievement of catalytic systems able to polymerize the natural monomer counterparts, such as terpenes or terpenoids, is still a challenge in the development of polymers with good mechanical, thermal, and chemical properties. This review describes the most common types of bioplastics and biopolymers and focuses specifically on the polymerization of terpenes and terpenoids, which represent a source of promising monomers to create bio-based polymers and copolymers.

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Bernhard, Yann, Lucas Pagies, Sylvain Pellegrini, Till Bousquet, Audrey Favrelle, Lydie Pelinski, Pascal Gerbaux et Philippe Zinck. « Synthesis of levulinic acid based poly(amine-co-ester)s ». Green Chemistry 21, n^o 1 (2019) : 123–28. http://dx.doi.org/10.1039/c8gc03264e.

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Amela-Cortes, Maria, Maxence Wilmet, Samuel Le Person, Soumaya Khlifi, Clément Lebastard, Yann Molard et Stéphane Cordier. « From Solid-State Cluster Compounds to Functional PMMA-Based Composites with UV and NIR Blocking Properties, and Tuned Hues ». Nanomaterials 13, n^o 1 (28 décembre 2022) : 144. http://dx.doi.org/10.3390/nano13010144.

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New nanocomposite materials with UV-NIR blocking properties and hues ranging from green to brown were prepared by integrating inorganic tantalum octahedral cluster building blocks prepared via solid-state chemistry in a PMMA matrix. After the synthesis by the solid-state chemical reaction of the K4[{Ta6Bri12}Bra6] ternary halide, built-up from [{Ta6Bri12}Bra6]4− anionic building blocks, and potassium cations, the potassium cations were replaced by functional organic cations (Kat+) bearing a methacrylate function. The resulting intermediate, (Kat)2[{Ta6Bri12}Bra6], was then incorporated homogeneously by copolymerization with MMA into transparent PMMA matrices to form a brown transparent hybrid composite Ta@PMMAbrown. The color of the composites was tuned by controlling the charge and consequently the oxidation state of the cluster building block. Ta@PMMAgreen was obtained through the two-electron reduction of the [{Ta6Bri12}Bra6]2− building blocks from Ta@PMMAbrown in solution. Indeed, the control of the oxidation state of the Ta6 cluster inorganic building blocks occurred inside the copolymer, which not only allowed the tuning of the optical properties of the composite in the visible region but also allowed the tuning of its UV and NIR blocking properties.

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Mizuno, Noritaka, Sayaka Uchida et Kazuhiro Uehara. « Hierarchical design of nanostructured materials based on polyoxometalates ». Pure and Applied Chemistry 81, n^o 12 (30 novembre 2009) : 2369–76. http://dx.doi.org/10.1351/pac-con-08-11-26.

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The construction of nanostructured materials with advanced functions by the self-organization of molecular building blocks is one of the key topics in modern materials chemistry. This review describes our concept of the hierarchical design of polyoxometalate (POM)-based compounds with nanosized spaces: (1) syntheses of building blocks (POMs and counter cations), (2) directing the self-organization of building blocks to form crystalline materials with nanosized spaces, and (3) kinetic control of the self-organization process to introduce nanosized space into the dense nonporous crystal, with emphasis on (2). Our recent results on the construction of nanosized spaces within the POM-based compounds with controlled size, volume, shape, and affinity, and their functions are presented.

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van Galen, Martijn, Ruben Higler et Joris Sprakel. « Allosteric pathway selection in templated assembly ». Science Advances 5, n^o 10 (octobre 2019) : eaaw3353. http://dx.doi.org/10.1126/sciadv.aaw3353.

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Assembling large numbers of molecular building blocks into functional nanostructures is no trivial task. It relies on guiding building blocks through complex energy landscapes shaped by synergistic and antagonistic supramolecular interactions. In nature, the use of molecular templates is a potent strategy to navigate the process to the desired structure with high fidelity. Yet, nature’s templating strategy remains to be fully exploited in man-made nanomaterials. Designing effective template-guided self-assembling systems can only be realized through precise insight into how the chemical design of building blocks and the resulting balance of repulsive and attractive forces give rise to pathway selection and suppression of trapped states. We develop a minimal model to unravel the kinetic pathways and pathway selection of the templated assembly of molecular building blocks on a template. We show how allosteric activation of the associative interactions can suppress undesired solution-aggregation pathways and gives rise to a true template-assembly path.

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Banta, Scott, Zaki Megeed, Monica Casali, Kaushal Rege et Martin L. Yarmush. « Engineering Protein and Peptide Building Blocks for Nanotechnology ». Journal of Nanoscience and Nanotechnology 7, n^o 2 (1 février 2007) : 387–401. http://dx.doi.org/10.1166/jnn.2007.153.

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The tremendous diversity in the structure and function of proteins has stimulated intense interest in using them for nanotechnology applications. In this review, we discuss recent developments in the engineering of proteins and peptides for the design and construction of functional and structural elements of nanodevices. We begin with a short discussion highlighting the differences between chemical and biological synthesis of proteins and peptides. Subsequently, we review recent applications of proteins and peptides as molecular motors, transducers, biosensors, and structural elements of nanodevices. We supplement this review with highlights of our own work in the areas of peptide-based transducers for stand-alone and intra-molecular applications. This is followed by a short discussion of nanotechnology safety issues, and how proteins and peptides may enable the development of biocompatible nanomaterials. The future outlook for protein and peptide-based nanomaterials is then discussed, with an eye toward the significant impact of improved computational techniques on the field.

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Li, Min, Shichun Huang, Michail I. Petaev, Zhaohuan Zhu et Jason H. Steffen. « Dust condensation in evolving discs and the composition of planetary building blocks ». Monthly Notices of the Royal Astronomical Society 495, n^o 3 (4 mai 2020) : 2543–53. http://dx.doi.org/10.1093/mnras/staa1149.

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ABSTRACT Partial condensation of dust from the Solar nebula is likely responsible for the diverse chemical compositions of chondrites and rocky planets/planetesimals in the inner Solar system. We present a forward physical–chemical model of a protoplanetary disc to predict the chemical compositions of planetary building blocks that may form from such a disc. Our model includes the physical evolution of the disc and the condensation, partial advection, and decoupling of the dust within it. The chemical composition of the condensate changes with time and radius. We compare the results of two dust condensation models: one where an element condenses when the mid-plane temperature in the disc is lower than the 50 per cent condensation temperature ($\rm T_{50}$) of that element and the other where the condensation of the dust is calculated by a Gibbs free energy minimization technique assuming chemical equilibrium at local disc temperature and pressure. The results of two models are generally consistent with some systematic differences of ∼10 per cent depending upon the radial distance and an element’s condensation temperature. Both models predict compositions similar to CM, CO, and CV chondrites provided that the decoupling time-scale of the dust is of the order of the evolution time-scale of the disc or longer. If the decoupling time-scale is too short, the composition deviates significantly from the measured values. These models may contribute to our understanding of the chemical compositions of chondrites, and ultimately the terrestrial planets in the Solar system, and may constrain the potential chemical compositions of rocky exoplanets.

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Kanlidere, Zeynep, Oleg Jochim, Marta Cal et Ulf Diederichsen. « DNA functionalization by dynamic chemistry ». Beilstein Journal of Organic Chemistry 12 (6 octobre 2016) : 2136–44. http://dx.doi.org/10.3762/bjoc.12.203.

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Dynamic combinatorial chemistry (DCC) is an attractive method to efficiently generate libraries of molecules from simpler building blocks by reversible reactions under thermodynamic control. Here we focus on the chemical modification of DNA oligonucleotides with acyclic diol linkers and demonstrate their potential for the deoxyribonucleic acid functionalization and generation of libraries of reversibly interconverting building blocks. The syntheses of phosphoramidite building blocks derived from D-threoninol are presented in two variants with protected amino or thiol groups. The threoninol building blocks were successfully incorporated via automated solid-phase synthesis into 13mer oligonucleotides. The amino group containing phosphoramidite was used together with complementary single-strand DNA templates that influenced the Watson–Crick base-pairing equilibrium in the mixture with a set of aldehyde modified nucleobases. A significant fraction of all possible base-pair mismatches was obtained, whereas, the highest selectivity (over 80%) was found for the guanine aldehyde templated by the complementary cytosine containing DNA. The elevated occurrence of mismatches can be explained by increased backbone plasticity derived from the linear threoninol building block as a cyclic deoxyribose analogue.

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Ermondi, Giuseppe, Diego Garcia-Jimenez et Giulia Caron. « PROTACs and Building Blocks : The 2D Chemical Space in Very Early Drug Discovery ». Molecules 26, n^o 3 (28 janvier 2021) : 672. http://dx.doi.org/10.3390/molecules26030672.

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Targeted protein degradation by PROTACs has emerged as a new modality for the knockdown of a range of proteins, and, more recently, it has become increasingly clear that the PROTAC chemical space requires characterization through a pool of ad hoc physicochemical descriptors. In this study, a new database named PROTAC-DB that provides extensive information about PROTACs and building blocks was used to obtain the 2D chemical structures of about 1600 PROTACs, 60 E3 ligands, 800 linkers, and 202 warheads. For every structure, we calculated a pool of seven 2D descriptors carefully identified as informative for large and flexible structures. For comparison purposes, the same procedure was applied to a dataset of about 50 bRo5 approved drugs reported in the literature. Correlation matrices, PCAs, box plots, and other graphical tools were used to define and understand the chemical space covered by PROTACs and building blocks in relation to other compounds. Results show that linkers have different properties than E3 ligands and warheads. Polar descriptors additivity is not respected when passing from building blocks to degraders. Moreover, a very preliminary analysis based on three PROTACs with high, intermediate, and low permeability showed how the most permeable compounds seem to occupy a region closer to bRo5 drugs and, thus, exhibit different properties than impermeable compounds. Finally, a second database, PROTACpedia, was used to discuss the relevance of physicochemical descriptors on degradation activity.

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Barone, Vincenzo, Silvia Di Grande et Cristina Puzzarini. « Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks ». Molecules 28, n^o 2 (16 janvier 2023) : 913. http://dx.doi.org/10.3390/molecules28020913.

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The interplay of high-resolution rotational spectroscopy and quantum-chemical computations plays an invaluable role in the investigation of biomolecule building blocks in the gas phase. However, quantum-chemical methods suffer from unfavorable scaling with the dimension of the system under consideration. While a complete characterization of flexible systems requires an elaborate multi-step strategy, in this work, we demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on density functional theory. Glycine and serine are employed to demonstrate that, despite its limited cost, such a model is able to predict rotational constants with an accuracy of 0.3% or better, thus paving the way toward the accurate characterization of larger flexible building blocks of biomolecules.

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