A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford
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A Short History ofA Short History ofMolecular GraphicsMolecular Graphics
and Modellingand Modelling
Graham RichardsUniversity of Oxford
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PrehistoryPrehistory
1961 Ferranti Mercury32kAutocode
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PrehistoryPrehistory
Words which did not exist
Computational chemistryComputational chemistryMolecular mechanicsMolecular mechanicsMolecular modellingMolecular modellingMolecular graphicsMolecular graphics
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HistoryHistory
Molecules
Nuclei
Crystallography
Models
Electrons
Quantum chemistry
Electron densitypotentials and fields
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Bob LangridgeBob Langridge
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Molecular structure of DNAMolecular structure of DNA
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ORTEP Carroll Johnson 1970ORTEP Carroll Johnson 1970(Oak Ridge Thermal-Ellipsoid Plot)(Oak Ridge Thermal-Ellipsoid Plot)
Stereoscopic imageStereoscopic image
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PLUTO - ca 1970PLUTO - ca 1970Used for publishingUsed for publishingcrystal structurescrystal structures
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FRODOFRODO
Alwyn Jones - 1978Alwyn Jones - 1978
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Connolly surfacesConnolly surfacesIdea of Fred Richards, Bob LangridgeIdea of Fred Richards, Bob Langridge
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Computational chemistryComputational chemistry
HistamineHistamine
Preferred conformation for bindingGanellin et al, J. Med. Chem. 16, 610 (1973)
a
HN N
NH 3+
a
HN N
NH 3+
CH 3
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Computer graphicsComputer graphics
The first coloured molecular graphics pictures
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Molecular Graphics SocietyMolecular Graphics Society19821982
Andy Morffew
Balls Park Meeting
Andy Vinter, Peter Murray-RustDavid White, Frank Blaney, Keith Prout
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HardwareHardware
Evans and Sutherland - Vector graphicsSUN, Appolo - Raster graphicsVAXSGIPCs
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ModellingModelling
Molecular mechanics - HaglerQuantum mechanics - Kollman, Karplus, etcSimilarity - Willett, RichardsHomology modelling - BamboroughData bases - Murray-Rust3D QSAR - CramerSynthesis - Johnson
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SoftwareSoftware
HYDRA - Rod HubbardCHEMX - Keith Davies
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Companies - 1980sCompanies - 1980s
TriposTriposGarland Marshall - Medicinal chemistry
Chemical designChemical design Keith Davies - Crystallography
BiosymBiosym Arnie Hagler - Molecular Mechanics
Oxford MolecularOxford MolecularTony Marchington - Quantum Mechanics
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Industrial GroupsIndustrial GroupsMerckMerck
Peter Gund - ~1981ICIICI
Tony Marchington - 1982Now big groups in pharmaNow big groups in pharma GSK
Novartisetc
Small groups in biotechsSmall groups in biotechsMaterials researchFormulationSurface chemistry
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Energy calculationsEnergy calculations
ab initio quantum mechanics, QM/MM
DFT
Force fields
Monte Carlo and Molecular dynamics
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Virtual realityVirtual reality
Mike Hann - GSK
Mike Pique - UNC - now Scripps
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Screensaver project - 2001Screensaver project - 2001
Brought modelling to the masses
3.5 million PCs in over 200 countries
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Ceci n’est pas une Ceci n’est pas une moleculemolecule