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Journal articles on the topic 'Molecular modelling'

Author: Grafiati

Published: 4 June 2021

Last updated: 7 July 2024

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1

Dutka, Volodymyr, Yaroslav Kovalskyi, Olena Aksimentyeva, Nadia Tkachyk, Nataliia Oshchapovska, and Halyna Halechko. "Molecular Modelling of Acridine Oxidation by Peroxyacids." Chemistry & Chemical Technology 13, no. 3 (July 15, 2019): 334–40. http://dx.doi.org/10.23939/chcht13.03.334.

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2

Barril, Xavier, and Robert Soliva. "Molecular Modelling." Molecular BioSystems 2, no. 12 (2006): 660. http://dx.doi.org/10.1039/b613461k.

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3

DeKock, Roger L. "Modelling Molecular Structures." Journal of Molecular Structure: THEOCHEM 369, no. 1-3 (September 1996): 213–14. http://dx.doi.org/10.1016/s0166-1280(97)87996-1.

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4

Hinchliffe, Alan. "Modelling molecular structures." Biochemical Education 26, no. 1 (January 1998): 35–39. http://dx.doi.org/10.1016/s0307-4412(98)00166-6.

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5

Manchester, Keith L. "Modelling molecular biology." Endeavour 27, no. 2 (June 2003): 48–50. http://dx.doi.org/10.1016/s0160-9327(03)00059-0.

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6

Hindcliffe, Alan, and Mark Ratner. "Modelling Molecular Structures." Physics Today 50, no. 1 (January 1997): 69. http://dx.doi.org/10.1063/1.881659.

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7

Anathpindika, Sumedh. "Modelling giant molecular clouds." Astronomy & Geophysics 62, no. 2 (April 1, 2021): 2.14–2.19. http://dx.doi.org/10.1093/astrogeo/atab053.

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Abstract Sumedh Anathpindika reviews some recent results that shed new light on the dynamical evolution of giant molecular clouds and discusses the impact of ambient environment on their ability to form stars

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8

Trewin, A. "Molecular Modelling for Beginners." Chromatographia 71, no. 1-2 (November 20, 2009): 175. http://dx.doi.org/10.1365/s10337-009-1412-5.

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9

Howlin, B. J. "Chapter 3. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 90 (1993): 45. http://dx.doi.org/10.1039/pc9939000045.

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10

Howlin, B. J. "Chapter 4. Molecular modelling." Annual Reports Section "C" (Physical Chemistry) 92 (1995): 75. http://dx.doi.org/10.1039/pc9959200075.

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11

Doi, Masao, and Jun-ichi Takimoto. "Molecular modelling of entanglement." Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences 361, no. 1805 (February 28, 2003): 641–52. http://dx.doi.org/10.1098/rsta.2002.1168.

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12

Clarke, Julian HR. "Molecular modelling of polymers." Current Opinion in Solid State and Materials Science 3, no. 6 (December 1998): 596–99. http://dx.doi.org/10.1016/s1359-0286(98)80032-6.

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13

White, David NJ, and John E. Pearson. "Comprehensive molecular modelling system." Journal of Molecular Graphics 4, no. 3 (September 1986): 134–42. http://dx.doi.org/10.1016/0263-7855(86)80013-3.

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14

Schamberger, Jens, and Thomas Herz. "Molecular Modelling für PCs." Nachrichten aus Chemie, Technik und Laboratorium 45, no. 5 (May 1997): 520–23. http://dx.doi.org/10.1002/nadc.19970450521.

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15

Puchta, Ralph. "Molecular Modelling für Synthetiker." Chemie in unserer Zeit 32, no. 6 (December 1998): 348–49. http://dx.doi.org/10.1002/ciuz.19980320613.

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16

Horn, Anselm. "Molecular Modelling in Erlangen." Nachrichten aus der Chemie 66, no. 6 (June 2018): 643. http://dx.doi.org/10.1002/nadc.20184075730.

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17

Yuriev, Elizabeth, and Michelle L. Coote. "Molecular Modelling: Advances in Biomolecular and Materials Modelling." Australian Journal of Chemistry 64, no. 7 (2011): 885. http://dx.doi.org/10.1071/ch11232.

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18

Callebaut, Isabelle, Brice Hoffmann, Pierre Lehn, and Jean-Paul Mornon. "Molecular modelling and molecular dynamics of CFTR." Cellular and Molecular Life Sciences 74, no. 1 (October 7, 2016): 3–22. http://dx.doi.org/10.1007/s00018-016-2385-9.

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19

Bochicchio, Davide, and Giovanni M. Pavan. "Molecular modelling of supramolecular polymers." Advances in Physics: X 3, no. 1 (January 2018): 1436408. http://dx.doi.org/10.1080/23746149.2018.1436408.

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20

Bazooyar, Faranak, Mohammad Taherzadeh, Claes Niklasson, and Kim Bolton. "Molecular Modelling of Cellulose Dissolution." Journal of Computational and Theoretical Nanoscience 10, no. 11 (November 1, 2013): 2639–46. http://dx.doi.org/10.1166/jctn.2013.3263.

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21

Bacsa, J., and J. C. A. Boeyens. "Molecular modelling of dimetal systems." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (August 8, 1996): C301. http://dx.doi.org/10.1107/s0108767396087466.

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22

Lamba, V., S. J. Engles, D. Engles, S. S. Malik, and M. Verma. "Modelling of Molecular/Nano Devices." Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanoengineering and Nanosystems 223, no. 2 (June 2009): 57–62. http://dx.doi.org/10.1243/17403499jnn168.

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23

Keil, Frerich J. "Molecular Modelling for Reactor Design." Annual Review of Chemical and Biomolecular Engineering 9, no. 1 (June 7, 2018): 201–27. http://dx.doi.org/10.1146/annurev-chembioeng-060817-084141.

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Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Waals forces, new approaches for force field generation, automatic setup of reaction schemes, and pore modelling. Multiscale simulations are discussed. Applications of these approaches to heterogeneous catalysis are demonstrated for examples that have found growing interest over the last few years, such as metal-support interactions, influence of pore geometry on reactions, noncovalent bonding, reaction dynamics, dynamic changes in catalyst nanoparticle structure, electrocatalysis, solvent effects in catalysis, and multiscale modelling.

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24

Todd, Steve M., Alberta Ferrarini, and Giorgio J. Moro. "Molecular modelling of chiral nematics." Physical Chemistry Chemical Physics 3, no. 24 (December 20, 2001): 5535–41. http://dx.doi.org/10.1039/b107512h.

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25

Delarue, M. "Computer modelling in molecular biology." Biochimie 78, no. 1 (January 1996): 67. http://dx.doi.org/10.1016/s0300-9084(96)90003-6.

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26

Crabbe, James. "Molecular modelling: Principles and applications." Computers & Chemistry 21, no. 3 (January 1997): 185. http://dx.doi.org/10.1016/s0097-8485(96)00029-0.

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27

Valverde, J. R. "Molecular Modelling: Principles and Applications." Briefings in Bioinformatics 2, no. 2 (January 1, 2001): 199–200. http://dx.doi.org/10.1093/bib/2.2.199.

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28

Forster, Mark J. "Molecular modelling in structural biology." Micron 33, no. 4 (January 2002): 365–84. http://dx.doi.org/10.1016/s0968-4328(01)00035-x.

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29

Jackson, R. A. "Molecular Modelling Applications in Crystallisation." Chemical Engineering Journal 83, no. 1 (April 2001): 63–64. http://dx.doi.org/10.1016/s1385-8947(00)00247-3.

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30

Meyer, Edgar F., Stanley M. Swanson, and Jocylin A. Williams. "Molecular modelling and drug design." Pharmacology & Therapeutics 85, no. 3 (March 2000): 113–21. http://dx.doi.org/10.1016/s0163-7258(99)00069-8.

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31

Quirke, N. "Molecular modelling of colloidal systems." Current Opinion in Colloid & Interface Science 2, no. 3 (June 1997): 321–25. http://dx.doi.org/10.1016/s1359-0294(97)80042-8.

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32

Chernin, L. M., and C. R. Masson. "Modelling jet-driven molecular outflows." Astrophysics and Space Science 216, no. 1-2 (June 1994): 113–17. http://dx.doi.org/10.1007/bf00982477.

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33

Grootenhuis, Peter D. J. "Molecular modelling and drug design." Trends in Biotechnology 12, no. 12 (December 1994): 519. http://dx.doi.org/10.1016/0167-7799(94)90060-4.

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34

Samadikhah, Kaveh, Ragnar Larsson, Faranak Bazooyar, and Kim Bolton. "Continuum-molecular modelling of graphene." Computational Materials Science 53, no. 1 (February 2012): 37–43. http://dx.doi.org/10.1016/j.commatsci.2011.09.018.

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35

Breil, Martin P., and Jørgen M. Mollerup. "Modelling of molecular light scattering." Fluid Phase Equilibria 310, no. 1-2 (November 2011): 120–28. http://dx.doi.org/10.1016/j.fluid.2011.08.003.

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36

White, David N. J., J. Kelvin Tyler, and Matthew R. Lindley. "High performance microcomputer molecular modelling." Computers & Chemistry 10, no. 3 (January 1986): 193–99. http://dx.doi.org/10.1016/0097-8485(86)80012-2.

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37

LANGRIDGE, A., G. KENDALL, A. WILDERSPIN, J. KELLY, M. MILES, D. HART, and D. BARLOW. "Molecular modelling of trypanosome enzymes." Biochemical Society Transactions 18, no. 5 (October 1, 1990): 919–20. http://dx.doi.org/10.1042/bst0180919.

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38

Ricketts, David M. "Perq interactive molecular modelling system." Journal of Molecular Graphics 5, no. 2 (June 1987): 63–70. http://dx.doi.org/10.1016/0263-7855(87)80001-2.

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39

Max, Nelson. "Hierarchical molecular modelling with ellipsoids." Journal of Molecular Graphics and Modelling 23, no. 3 (December 2004): 233–38. http://dx.doi.org/10.1016/j.jmgm.2004.07.001.

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40

J.L.S. "Molecular modelling of inorganic compounds." Journal of Molecular Structure 382, no. 3 (September 1996): 216–17. http://dx.doi.org/10.1016/0022-2860(96)83684-2.

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41

Dosen-Micovic, Ljiljana. "Molecular modelling of fentanyl analogs." Journal of the Serbian Chemical Society 69, no. 11 (2004): 843–54. http://dx.doi.org/10.2298/jsc0411843d.

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Fentanyl is a highly potent and clinically widely used narcotic analgesic. A large number of its analogs have been synthesized, some of which (sufentanil and alfentanyl) are also in clinical use. Theoretical studies, in recent years, afforded a better understanding of the structure-activity relationships of this class of opiates and allowed insight into the molecular mechanism of the interactions of fentanyl analogs with their receptors. An overview of the current computational techniques for modeling fentanyl analogs, their receptors and ligand-receptor interactions is presented in this paper.

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42

Vetter, R. "Molecular Modelling für Anwender. 2." Zeitschrift für Physikalische Chemie 208, Part_1_2 (January 1999): 281–83. http://dx.doi.org/10.1524/zpch.1999.208.part_1_2.281.

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43

Maliski, E. G. "Molecular modelling and drug design." Trends in Pharmacological Sciences 15, no. 10 (October 1994): 394–95. http://dx.doi.org/10.1016/0165-6147(94)90164-3.

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44

Zinelabidine, A., A. Bouraoui, F. Mhenni, B. Blaive, and R. Gallo. "Molecular mechanics modelling of siderophores." Journal of Molecular Structure: THEOCHEM 286 (October 1993): 267–74. http://dx.doi.org/10.1016/0166-1280(93)87169-e.

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45

Nyborg, Jens. "Computer modelling in molecular biology." FEBS Letters 398, no. 2-3 (December 2, 1996): 337. http://dx.doi.org/10.1016/0014-5793(97)81271-9.

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46

Ellmer, Reinhold. "Essen warb für Molecular Modelling." Nachrichten aus der Chemie 52, no. 2 (February 2004): 191–93. http://dx.doi.org/10.1002/nadc.20040520239.

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47

Fomine, Serguei, Lioudmila Fomina, and Patricia Guadarrama. "Molecular modelling of hyperbranched polyacetylene." Macromolecular Theory and Simulations 8, no. 1 (January 1, 1999): 54–60. http://dx.doi.org/10.1002/(sici)1521-3919(19990101)8:1<54::aid-mats54>3.0.co;2-v.

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48

Marrucci, G. "Molecular modelling of melt rheology." Makromolekulare Chemie. Macromolecular Symposia 69, no. 1 (May 1993): 181–91. http://dx.doi.org/10.1002/masy.19930690120.

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49

Horn, Anselm. "Molecular‐Modelling‐Workshop in Erlangen." Nachrichten aus der Chemie 72, no. 7-8 (July 2024): 89. http://dx.doi.org/10.1002/nadc.20244143957.

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AbstractDer 36. Molecular Modelling Workshop (MMWS) der Molecular Graphics and Modeling Society – Deutschsprachige Sektion (MGMS‐DS) fand wie seit mehr als 15 Jahren in Erlangen statt. Zu der dreitägigen Veranstaltung Mitte März trafen sich etwa 80 Menschen von Universitäten und Unternehmen aus dem In‐ und Ausland.

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50

Jain, Rishabh. "Review on Computational Bioinformatics and Molecular Modelling: Novel Tool for Drug Discovery." International Journal of Trend in Scientific Research and Development Volume-3, Issue-1 (December 31, 2018): 51–56. http://dx.doi.org/10.31142/ijtsrd18914.

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