A Short History of Molecular Graphics and Modelling
- Slides: 25
A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford
Prehistory 1961 Ferranti Mercury 32 k Autocode
Prehistory Words which did not exist Computational chemistry Molecular mechanics Molecular modelling Molecular graphics
History Molecules Nuclei Electrons Crystallography Quantum chemistry Models Electron density potentials and fields
Bob Langridge
Molecular structure of DNA
ORTEP Carroll Johnson 1970 (Oak Ridge Thermal-Ellipsoid Plot) Stereoscopic image
PLUTO - ca 1970 Used for publishing crystal structures
FRODO Alwyn Jones - 1978
Connolly surfaces Idea of Fred Richards, Bob Langridge
Computational chemistry Histamine Preferred conformation for binding Ganellin et al, J. Med. Chem. 16, 610 (1973)
Computer graphics The first coloured molecular graphics pictures
Molecular Graphics Society 1982 Andy Morffew Balls Park Meeting Andy Vinter, Peter Murray-Rust David White, Frank Blaney, Keith Prout
Hardware Evans and Sutherland - Vector graphics SUN, Appolo - Raster graphics VAX SGI PCs
Modelling Molecular mechanics - Hagler Quantum mechanics - Kollman, Karplus, etc Similarity - Willett, Richards Homology modelling - Bamborough Data bases - Murray-Rust 3 D QSAR - Cramer Synthesis - Johnson
Software HYDRA - Rod Hubbard CHEMX - Keith Davies
Companies - 1980 s Tripos Garland Marshall - Medicinal chemistry Chemical design Keith Davies - Crystallography Biosym Arnie Hagler - Molecular Mechanics Oxford Molecular Tony Marchington - Quantum Mechanics
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
Energy calculations ab initio quantum mechanics, QM/MM DFT Force fields Monte Carlo and Molecular dynamics
Virtual reality Mike Hann - GSK Mike Pique - UNC - now Scripps
Screensaver project - 2001 Brought modelling to the masses 3. 5 million PCs in over 200 countries
Ceci n’est pas une molecule