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Journal articles on the topic 'Molecular modelling'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 (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 Wa

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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 (2001): 5535–41. http://dx.doi.org/10.1039/b107512h.

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25

Horn, Anselm. "Molecular‐Modelling‐Workshop in Erlangen." Nachrichten aus der Chemie 72, no. 7-8 (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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26

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

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27

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

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28

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

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29

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

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30

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

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31

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

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32

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

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33

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

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34

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

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35

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

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36

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

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37

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

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38

LANGRIDGE, A., G. KENDALL, A. WILDERSPIN, et al. "Molecular modelling of trypanosome enzymes." Biochemical Society Transactions 18, no. 5 (1990): 919–20. http://dx.doi.org/10.1042/bst0180919.

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39

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

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40

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

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41

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

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42

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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43

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

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44

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

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45

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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46

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

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47

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

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48

Fomine, Serguei, Lioudmila Fomina, and Patricia Guadarrama. "Molecular modelling of hyperbranched polyacetylene." Macromolecular Theory and Simulations 8, no. 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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49

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

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50

Horn, Anselm. "Mannigfaltiges Molecular Modelling in Erlangen." Nachrichten aus der Chemie 73, no. 7-8 (2025): 81. https://doi.org/10.1002/nadc.20254151706.

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AbstractDer Molecular Modelling Workshop (MMWS) ging im Jahr 2025 in seine 37. Runde. An der Universität Erlangen‐Nürnberg versammelten sich im Chemikum 80 Teilnehmerinnen und Teilnehmer aus dem In‐ und Ausland. Ausrichter war das Computer‐Chemie‐Centrum (CCC), Organisator die deutschsprachige Sektion der Molecular Graphics and Modelling Society (MGMS‐DS).

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