A Short History of

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

• 1961 Ferranti Mercury
• 32k
• Autocode

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Prehistory
Words which did not exist Computational
chemistry Molecular mechanics Molecular
modelling Molecular graphics
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History
Molecules
Nuclei
Electrons
Crystallography
Quantum chemistry
Models
Electron density potentials and fields
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Bob Langridge
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Molecular structure of DNA
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ORTEP Carroll Johnson 1970 (Oak Ridge
Thermal-Ellipsoid Plot)
Stereoscopic image
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PLUTO - ca 1970
Used for publishing crystal structures
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FRODO Alwyn Jones - 1978
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Connolly surfaces Idea of Fred Richards, Bob
Langridge
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Computational chemistry
Histamine
Preferred conformation for binding
Ganellin et al, J. Med. Chem. 16, 610 (1973)
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Computer graphics
The first coloured molecular graphics pictures
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Molecular Graphics Society 1982 Andy
Morffew Balls Park Meeting Andy Vinter, Peter
Murray-Rust David White, Frank Blaney, Keith Prout
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Hardware
Evans and Sutherland - Vector graphics SUN,
Appolo - Raster graphics VAX SGI PCs
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Modelling
Molecular mechanics - Hagler Quantum mechanics -
Kollman, Karplus, etc Similarity - Willett,
Richards Homology modelling - Bamborough Data
bases - Murray-Rust 3D QSAR - Cramer Synthesis -
Johnson
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Software
HYDRA - Rod Hubbard CHEMX - Keith Davies
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Companies - 1980s
Tripos Garland Marshall - Medicinal
chemistry Chemical design Keith Davies -
Crystallography Biosym Arnie Hagler - Molecular
Mechanics Oxford Molecular Tony Marchington -
Quantum Mechanics
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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
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Energy calculations
ab initio quantum mechanics, QM/MM DFT Force
fields Monte Carlo and Molecular dynamics
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Virtual reality
Mike Hann - GSK Mike Pique - UNC - now Scripps
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Screensaver project - 2001
Brought modelling to the masses 3.5 million PCs
in over 200 countries
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Ceci nest pas une molecule