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A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford

A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford. Prehistory. 1961 Ferranti Mercury 32k Autocode. Prehistory. Words which did not exist Computational chemistry Molecular mechanics Molecular modelling Molecular graphics. History. Molecules.

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A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford

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  1. A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford

  2. Prehistory • 1961 Ferranti Mercury 32k Autocode

  3. Prehistory Words which did not exist Computational chemistry Molecular mechanics Molecular modelling Molecular graphics

  4. History Molecules Nuclei Electrons Crystallography Quantum chemistry Models Electron density potentials and fields

  5. Bob Langridge

  6. Molecular structure of DNA

  7. ORTEP Carroll Johnson 1970 (Oak Ridge Thermal-Ellipsoid Plot) Stereoscopic image

  8. PLUTO - ca 1970 Used for publishing crystal structures

  9. FRODO Alwyn Jones - 1978

  10. Connolly surfaces Idea of Fred Richards, Bob Langridge

  11. Computational chemistry Histamine Preferred conformation for binding Ganellin et al, J. Med. Chem. 16, 610 (1973)

  12. Computer graphics The first coloured molecular graphics pictures

  13. Molecular Graphics Society 1982 Andy Morffew Balls Park Meeting Andy Vinter, Peter Murray-Rust David White, Frank Blaney, Keith Prout

  14. Hardware Evans and Sutherland - Vector graphics SUN, Appolo - Raster graphics VAX SGI PCs

  15. Modelling Molecular mechanics - Hagler Quantum mechanics - Kollman, Karplus, etc Similarity - Willett, Richards Homology modelling - Bamborough Data bases - Murray-Rust 3D QSAR - Cramer Synthesis - Johnson

  16. Software HYDRA - Rod Hubbard CHEMX - Keith Davies

  17. Companies - 1980s Tripos Garland Marshall - Medicinal chemistry Chemical design Keith Davies - Crystallography Biosym Arnie Hagler - Molecular Mechanics Oxford Molecular Tony Marchington - Quantum Mechanics

  18. Industrial Groups Merck Peter Gund - ~1981 ICI Tony Marchington - 1982 Now big groups in pharma GSK Novartis etc Small groups in biotechs Materials research Formulation Surface chemistry

  19. Energy calculations ab initio quantum mechanics, QM/MM DFT Force fields Monte Carlo and Molecular dynamics

  20. Virtual reality Mike Hann - GSK Mike Pique - UNC - now Scripps

  21. Screensaver project - 2001 Brought modelling to the masses 3.5 million PCs in over 200 countries

  22. Ceci n’est pas une molecule

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