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Journal articles on the topic 'Molecular structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 29 July 2024

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1

Osadchuk, T. V., O. V. Shybyryn, and V. K. Kibirev. "Chemical structure and properties of low-molecular furin inhibitors." Ukrainian Biochemical Journal 88, no. 6 (December 14, 2016): 5–25. http://dx.doi.org/10.15407/ubj88.06.005.

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2

Purser, Gordon H. "Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure." Journal of Chemical Education 76, no. 7 (July 1999): 1013. http://dx.doi.org/10.1021/ed076p1013.

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3

Habermehl, G. "Molecular Structure Description." Toxicon 39, no. 5 (May 2001): 733. http://dx.doi.org/10.1016/s0041-0101(00)00178-1.

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4

Allinger, Norman L. "Understanding molecular structure from molecular mechanics." Journal of Computer-Aided Molecular Design 25, no. 4 (April 2011): 295–316. http://dx.doi.org/10.1007/s10822-011-9422-4.

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5

Tashkhodzhaev, B., and A. I. Saidkhodzhaev. "Molecular Structure of γ-Apienes. Crystal and Molecular Structure of Ferocin." Chemistry of Natural Compounds 41, no. 2 (March 2005): 153–57. http://dx.doi.org/10.1007/s10600-005-0100-4.

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6

Takada, Akira, Kathryn J. Glaser, Robert G. Bell, and C. Richard A. Catlow. "Molecular dynamics study of tridymite." IUCrJ 5, no. 3 (April 17, 2018): 325–34. http://dx.doi.org/10.1107/s2052252518004803.

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Structural changes in tridymite have been investigated by molecular dynamics simulation. Two thermal processes were carried out, one cooling from the high-temperature hexagonal structure of tridymite (HP-tridymite) and the other heating from the low-temperature monoclinic structure of tridymite (MX1-tridymite). The former process showed that HP, LHP (low-temperature hexagonal structure), OC (orthorhombic structure withC2221symmetry) and OP (orthorhombic structure withP212121symmetry)-like structures appeared in sequence. In contrast, the latter process showed that MX1, OP, OC, LHP and HP-like structures appeared in sequence. Detailed analysis of the calculated structures showed that the configuration underwent stepwise changes associated with several characteristic modes. First, the structure of HP-tridymite determined from diffraction experiments was identified as a time-averaged structure in a similar manner to β-cristobalite, thus indicating the important role of floppy modes of oxygen atoms at high temperature – one of the common features observed in silica crystals and glass. Secondly, the main structural changes were ascribed to a combination of distortion of the six-membered rings in the layers and misalignment between layers. We suggest that the slowing down of floppy oxygen movement invokes the multistage emergence of structures with lower symmetry on cooling. This study therefore not only reproduces the sequence of the main polymorphic transitions in tridymite, except for the appearance of the monoclinic phase, but also explains the microscopic dynamic structural changes in detail.

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7

Boeyens, Jan C. A. "A Molecular–Structure Hypothesis." International Journal of Molecular Sciences 11, no. 11 (November 1, 2010): 4267–84. http://dx.doi.org/10.3390/ijms11114267.

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8

Riddiough, G. "MOLECULAR BIOLOGY: Chromosome Structure." Science 305, no. 5684 (July 30, 2004): 575b. http://dx.doi.org/10.1126/science.305.5684.575b.

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9

Horiuchi, H. "Molecular structure of nuclei." European Physical Journal A 15, no. 1-2 (September 2002): 131–33. http://dx.doi.org/10.1140/epja/i2001-10240-x.

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10

Puzzarini, Cristina. "Molecular Structure of Thiourea." Journal of Physical Chemistry A 116, no. 17 (April 19, 2012): 4381–87. http://dx.doi.org/10.1021/jp301493b.

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11

Thompson, Severin K., and Thomas R. Hoye. "Molecular structure assignment simplified." Nature 547, no. 7664 (July 2017): 410–11. http://dx.doi.org/10.1038/547410a.

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12

Falgarone, E. "Structure of Molecular Clouds." EAS Publications Series 4 (2002): 87. http://dx.doi.org/10.1051/eas:2002063.

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13

Üffing, Christoph, Ralf Köppe, and Hansgeorg Schnöckel. "Molecular Structure of Fluorenyllithium†,‡." Organometallics 17, no. 16 (August 1998): 3512–15. http://dx.doi.org/10.1021/om980103e.

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14

Woolley, R. G. "The molecular structure conundrum." Journal of Chemical Education 62, no. 12 (December 1985): 1082. http://dx.doi.org/10.1021/ed062p1082.

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15

Brand, David J., and Jed Fisher. "Molecular structure and chirality." Journal of Chemical Education 64, no. 12 (December 1987): 1035. http://dx.doi.org/10.1021/ed064p1035.

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16

Seybold, Paul G., Michael May, and Ujjvala A. Bagal. "Molecular structure: Property relationships." Journal of Chemical Education 64, no. 7 (July 1987): 575. http://dx.doi.org/10.1021/ed064p575.

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17

Thoden, James B., and Hazel M. Holden. "Molecular Structure of Galactokinase." Journal of Biological Chemistry 278, no. 35 (June 9, 2003): 33305–11. http://dx.doi.org/10.1074/jbc.m304789200.

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18

Brand, David J. "Molecular structure and chirality." Journal of Chemical Education 67, no. 4 (April 1990): 358. http://dx.doi.org/10.1021/ed067p358.2.

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19

Kuntz, Irwin D., Elaine C. Meng, and Brian K. Shoichet. "Structure-Based Molecular Design." Accounts of Chemical Research 27, no. 5 (May 1994): 117–23. http://dx.doi.org/10.1021/ar00041a001.

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20

Jug, Karl, Nicolaos D. Epiotis, and Sabine Buss. "Valence and molecular structure." Journal of the American Chemical Society 108, no. 13 (June 1986): 3640–44. http://dx.doi.org/10.1021/ja00273a016.

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21

Giricheva, N. I., G. V. Girichev, V. M. Petrov, V. N. Petrova, V. A. Titov, and T. P. Chusova. "Molecular structure of WO2Br2." Journal of Structural Chemistry 36, no. 4 (July 1995): 606–11. http://dx.doi.org/10.1007/bf02578651.

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22

Andresen, U., N. Heineking, and H. Dreizler. "Molecular structure of iodoacetylene." Journal of Molecular Spectroscopy 137, no. 2 (October 1989): 296–99. http://dx.doi.org/10.1016/0022-2852(89)90173-2.

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23

Aakeroy, Christer B. "Journal of Molecular Structure." Journal of Chemical Crystallography 27, no. 1 (January 1997): 81. http://dx.doi.org/10.1007/bf03543092.

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24

Lin, Wen Han, Ren Sheng Xu, Ru Ji Wang, and Thomas C. W. Mak. "Molecular structure of tuberostemonone." Journal of Crystallographic and Spectroscopic Research 21, no. 2 (April 1991): 189–94. http://dx.doi.org/10.1007/bf01161063.

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25

Klochkov, S. G., I. V. Anan’ev, S. A. Pukhov, and S. V. Afanas’eva. "Molecular Structure of Epoxyalloalantolactone." Chemistry of Natural Compounds 49, no. 3 (July 2013): 533–34. http://dx.doi.org/10.1007/s10600-013-0662-5.

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26

Riera, A. "Evolution of molecular structure." Journal of Molecular Structure 300 (December 1993): 93–104. http://dx.doi.org/10.1016/0022-2860(93)87009-x.

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27

Falgarone, Edith, Pierre Hily-Blant, and François Levrier. "Structure of Molecular Clouds." Astrophysics and Space Science 292, no. 1-4 (2004): 89–101. http://dx.doi.org/10.1023/b:astr.0000045004.70345.21.

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28

Allen, Michael P., Carl P. Mason, Enrique de Miguel, and Joachim Stelzer. "Structure of molecular liquids." Physical Review E 52, no. 1 (July 1, 1995): R25—R28. http://dx.doi.org/10.1103/physreve.52.r25.

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29

Bogey, M., C. Demuynck, J. L. Destombes, and A. Krupnov. "Molecular structure of HOCO+." Journal of Molecular Structure 190 (November 1988): 465–74. http://dx.doi.org/10.1016/0022-2860(88)80305-3.

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30

Gopinathan, M. S., Prabha Siddarth, and C. Ravimohan. "Valency and molecular structure." Theoretica Chimica Acta 70, no. 4 (October 1986): 303–22. http://dx.doi.org/10.1007/bf00534237.

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31

Carson, Mike. "Wavelets and molecular structure." Journal of Computer-Aided Molecular Design 10, no. 4 (August 1996): 273–83. http://dx.doi.org/10.1007/bf00124497.

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32

Lipscomb, William N. "Molecular structure and function." International Journal of Quantum Chemistry 40, S18 (1991): 1–8. http://dx.doi.org/10.1002/qua.560400706.

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33

Lipscomb, William N. "Molecular structure and function." International Journal of Quantum Chemistry 40, S25 (1991): 1–8. http://dx.doi.org/10.1002/qua.560400806.

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34

Allen, Wesley D., Eszter Czinki, and Attila G. Császár. "Molecular Structure of Proline." Chemistry - A European Journal 10, no. 18 (July 28, 2004): 4512–17. http://dx.doi.org/10.1002/chem.200400112.

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35

Emeléus, H. J., and Stephen Miall. "Molecular structure-part v." Journal of the Society of Chemical Industry 56, no. 11 (August 30, 2010): 254–58. http://dx.doi.org/10.1002/jctb.5000561105.

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36

Chaka, A. M., R. Zaniewski, W. Youngs, C. Tessier, and G. Klopman. "Predicting the crystal structure of organic molecular materials." Acta Crystallographica Section B Structural Science 52, no. 1 (February 1, 1996): 165–83. http://dx.doi.org/10.1107/s0108768195006987.

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This paper describes a novel method for predicting the crystal structure of organic molecular materials which employs a series of successive approximations to focus on structures of high probability, without resorting to a brute force search and energy minimization of all possible structures. The problem of multiple local minima is overcome by assuming that the crystal structure is closely packed, thereby eliminating 217 of the 230 possible space groups. Configurations within the 13 remaining space groups are searched by rotating the reference molecule about Cartesian axes in rotational increments of 15°. Initial energy minimization is performed using (6–12) Lennard–Jones pair potentials to produce a set of closely packed structures. The structures are then refined with the introduction of a Coulombic potential calculated using molecular multipole moments. This method has successfully located local minima which correspond to the observed crystal structures of several saturated and unsaturated hydro-C atoms with no a priori information provided. For large polycyclic aromatic hydrocarbons, additional refinements of the energy calculations are required to distinguish the experimental structure from a small number of closely packed structures. Our methodology for a priori crystal structure prediction represents the most efficient algorithm presented to date, in a field where the first successes have only been described within the past year and have been few and far between. Since our algorithm is capable of locating a large number of reasonable structures with similar energy in a short period of time, and is more likely to locate a minimum corresponding to the experimental structure, our program provides a superior framework to determine the level of theory required to calculate the intermolecular potential. For all but highly asymmetric hydrocarbons, however, distinguishing the observed structure from a large number of highly probable structures requires more rigorously calculated intermolecular interactions than pair potentials, plus an ad hoc electrostatic potential, and is thus beyond the scope of this paper. All calculations were performed on the Ohio Supercomputer Center's Cray Y-MP.

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37

Biyani, Manish, T. Aoyama, and K. Nishigaki. "1M1330 Solution structure dynamics of single-stranded oligonucleotides : Experiments and molecular dynamics." Seibutsu Butsuri 42, supplement2 (2002): S76. http://dx.doi.org/10.2142/biophys.42.s76_2.

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38

R. K. KHANNA, R. K. KHANNA, and GEETA GARG. "Kerr Constant Measurement of Water- Acetone System and Molecular Structure in Solution." International Journal of Scientific Research 3, no. 4 (June 1, 2012): 431–34. http://dx.doi.org/10.15373/22778179/apr2014/153.

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39

Chernyshev, Vladimir V., Alexandr V. Yatsenko, Alexandr M. Kuvshinov, and Svyatoslav A. Shevelev. "Unexpected molecular structure from laboratory powder diffraction data." Journal of Applied Crystallography 35, no. 6 (November 13, 2002): 669–73. http://dx.doi.org/10.1107/s0021889802014012.

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In the framework of a thorough study of the reactions ofC-(2,4,6-trinitrophenyl)azomethines with various nucleophiles, the crystal and molecular structures of three compounds, namely 2,4-dinitro-N-phenyl-6-(phenylazo)benzamide, (I),N-(2-methoxyphenyl)-2-(2-methoxyphenylazo)-4,6-dinitrobenzamide, (II), andN-methyl-2,4-dinitro-N-phenyl-6-(phenylazo)benzamide, (III), were determined from low-resolution laboratory powder diffraction data. The crystal structure determination of (I), starting from erroneous two-dimensional structures, produced the correct solution as a result of the use of a combination of a systematic grid search and bond-restrained Rietveld refinement. The obtained molecular structure of (I) was quite unexpected. Based on the correct molecular structure of (I), the crystal structures of (II) and (III) were routinely solved by the grid search technique.

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40

Dalton, Caleb J., and Christopher A. Lemmon. "Fibronectin: Molecular Structure, Fibrillar Structure and Mechanochemical Signaling." Cells 10, no. 9 (September 16, 2021): 2443. http://dx.doi.org/10.3390/cells10092443.

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The extracellular matrix (ECM) plays a key role as both structural scaffold and regulator of cell signal transduction in tissues. In times of ECM assembly and turnover, cells upregulate assembly of the ECM protein, fibronectin (FN). FN is assembled by cells into viscoelastic fibrils that can bind upward of 40 distinct growth factors and cytokines. These fibrils play a key role in assembling a provisional ECM during embryonic development and wound healing. Fibril assembly is also often upregulated during disease states, including cancer and fibrotic diseases. FN fibrils have unique mechanical properties, which allow them to alter mechanotransduction signals sensed and relayed by cells. Binding of soluble growth factors to FN fibrils alters signal transduction from these proteins, while binding of other ECM proteins, including collagens, elastins, and proteoglycans, to FN fibrils facilitates the maturation and tissue specificity of the ECM. In this review, we will discuss the assembly of FN fibrils from individual FN molecules; the composition, structure, and mechanics of FN fibrils; the interaction of FN fibrils with other ECM proteins and growth factors; the role of FN in transmitting mechanobiology signaling events; and approaches for studying the mechanics of FN fibrils.

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41

Dib, Sami, Sylvain Bontemps, Nicola Schneider, Davide Elia, Volker Ossenkopf-Okada, Mohsen Shadmehri, Doris Arzoumanian, et al. "The structure and characteristic scales of molecular clouds." Astronomy & Astrophysics 642 (October 2020): A177. http://dx.doi.org/10.1051/0004-6361/202038849.

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The structure of molecular clouds holds important clues regarding the physical processes that lead to their formation and subsequent dynamical evolution. While it is well established that turbulence imprints a self-similar structure onto the clouds, other processes, such as gravity and stellar feedback, can break their scale-free nature. The break of self-similarity can manifest itself in the existence of characteristic scales that stand out from the underlying structure generated by turbulent motions. In this work, we investigate the structure of the Cygnus-X North and Polaris Flare molecular clouds, which represent two extremes in terms of their star formation activity. We characterize the structure of the clouds using the delta-variance (Δ-variance) spectrum. In the Polaris Flare, the structure of the cloud is self-similar over more than one order of magnitude in spatial scales. In contrast, the Δ-variance spectrum of Cygnus-X North exhibits an excess and a plateau on physical scales of ≈0.5−1.2 pc. In order to explain the observations for Cygnus-X North, we use synthetic maps where we overlay populations of discrete structures on top of a fractal Brownian motion (fBm) image. The properties of these structures, such as their major axis sizes, aspect ratios, and column density contrasts with the fBm image, are randomly drawn from parameterized distribution functions. We are able to show that, under plausible assumptions, it is possible to reproduce a Δ-variance spectrum that resembles that of the Cygnus-X North region. We also use a “reverse engineering” approach in which we extract the compact structures in the Cygnus-X North cloud and reinject them onto an fBm map. Using this approach, the calculated Δ-variance spectrum deviates from the observations and is an indication that the range of characteristic scales (≈0.5−1.2 pc) observed in Cygnus-X North is not only due to the existence of compact sources, but is a signature of the whole population of structures that exist in the cloud, including more extended and elongated structures.

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42

Falgarone, Edith. "Small Scale Structure in Nearby Molecular Gas." International Astronomical Union Colloquium 166 (1997): 251–60. http://dx.doi.org/10.1017/s0252921100071074.

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AbstractRecent observations at high angular resolution of molecular clouds of low column density have revealed the presence of a conspicuous net of small scale filamentary structures, visible in the 12CO rotational lines only. In addition, the existence of unresolved structure at scales as small as ~ 200 AU in space and/or velocity space is inferred from the spectral properties of the 12CO and 13CO emission. The resolved structures are part of the hierarchy of structures observed in molecular gas in the Solar Neighborhood and appear as non self-gravitating elements confined by an ambient pressure P0/kB ~ 3 × 104cm−3 K. We show why these structures might have their origin in the intermittent structures of turbulence in which viscous dissipation is concentrated in space and time.

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43

Yao, Ken, Xiaoqing You, Liyi Shi, Wen Wan, Futao Yu, and Jianming Chen. "Two-Dimensional Molecular Space with Regular Molecular Structure." Langmuir 24, no. 1 (January 2008): 302–9. http://dx.doi.org/10.1021/la702700s.

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44

SEVERAL AUTHORS, SEVERAL AUTHORS. "ChemInform Abstract: Molecular Spectroscopy and Molecular Structure 1992." ChemInform 24, no. 26 (August 20, 2010): no. http://dx.doi.org/10.1002/chin.199326312.

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45

SEVERAL AUTHORS, SEVERAL AUTHORS. "ChemInform Abstract: Molecular Spectroscopy and Molecular Structure 1992." ChemInform 24, no. 27 (August 20, 2010): no. http://dx.doi.org/10.1002/chin.199327321.

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46

SEVERAL AUTHORS, SEVERAL AUTHORS. "ChemInform Abstract: Molecular Spectroscopy and Molecular Structure 1991." ChemInform 23, no. 28 (August 21, 2010): no. http://dx.doi.org/10.1002/chin.199228318.

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47

Cohen, Joel M., and David Z. Goodson. "Unified approach to molecular structure and molecular vibrations." International Journal of Quantum Chemistry 59, no. 6 (1996): 445–56. http://dx.doi.org/10.1002/(sici)1097-461x(1996)59:6<445::aid-qua2>3.0.co;2-y.

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48

KURITA, NORIYUKI, MAKOTO MATSUOKA, and YASUO SENGOKU. "STRUCTURES AND ELECTRONIC PROPERTIES OF MONOMER, DIMER AND TETRAMER OF LACTOSE REPRESSOR PROTEIN: MOLECULAR MECHANICS, MOLECULAR DYNAMICS, MOLECULAR ORBITAL AND CHARGE EQUILIBRATION CALCULATIONS." Journal of Theoretical and Computational Chemistry 05, no. 01 (March 2006): 59–74. http://dx.doi.org/10.1142/s0219633606002106.

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Tetramer of lactose repressor (LacR) protein plays an essential role in controlling the transcription of DNA. The previous experimental studies elucidated that the carboxyl-terminal domain of LacR is important for the tetramerization of LacR. In the present study, we investigated stable structures of monomers, dimers and tetramer of LacR by molecular mechanics and molecular dynamics simulations, based on AMBER force field to elucidate the effect of the tetramerization domain on LacR structure. The obtained stable structures for both the LacR tetramers, with and without the tetramerization domain, indicate that this domain is essential for constructing a compact structure of LacR tetramer. On the other hand, this domain does not affect the structure of LacR dimer. Furthermore, we investigated the charge distributions and binding energies for these stable structures by the charge equilibration and semiempirical molecular orbital methods. The results elucidate how the removal of the tetramerization domain causes the change in the electrostatic interaction between LacR dimers in the LacR tetramer, resulting in the separation of LacR dimers without the domain.

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49

Bögel, Horst. "Theoretical foundation of molecular structures useful in structure/property relationships." Analytica Chimica Acta 206 (1988): 239–51. http://dx.doi.org/10.1016/s0003-2670(00)80845-4.

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50

Adjiman, Claire S., Jan Gerit Brandenburg, Doris E. Braun, Jason Cole, Christopher Collins, Andrew I. Cooper, Aurora J. Cruz-Cabeza, et al. "Applications of crystal structure prediction – organic molecular structures: general discussion." Faraday Discussions 211 (2018): 493–539. http://dx.doi.org/10.1039/c8fd90032a.

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