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