a short history of molecular graphics and modelling graham richards university of oxford

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