creative visualisation in chemistry

Creative Visualization

in Chemistry

Prof. Jonathan P. Bowen Birmingham City University

& Museophile Limited United Kingdom

www.jpbowen.com

Introduction

• Prof. Jonathan Bowen

• Mathematics, art, engineering,

computer science, software

engineering, museum informatics

• Career: Oxford, Reading, LSBU, BCU

• Visitor: King’s College London, Brunel,

Westminster, Waikato (New Zealand)

• Pratt Institute (2012 – Museum Informatics)

• Electronic Visualisation and the Arts (EVA London conference, 8–10 July 2014)

Patterns

“The way is long if one

follows precepts, but

short ... if one follows

patterns.”

– Seneca (c.4 BC – AD 65)

Prof. Roger Penrose and

“Penrose tiles” at the new

Mathematical Institute,

Oxford University

The Sceptical Chymist

“It is my intent to beget a good

understanding between the chymists and

the mechanical philosophers who have

hitherto been too little acquainted with one

another's learning.”

– Robert Boyle (1627–1691)

Plaque to Robert Boyle and

Robert Hooke, University

College, High Street, Oxford

Why chemistry?

• E. J. Bowen FRS (1898–1980)

– Physical chemist, Oxford

• H. J. M. Bowen (1929–2001)

– Analytical chemist

• [J. P. Bowen (b. 1956)]

• A. M. Bowen (b. 1986)

– Biophysical chemist

– Doctorate in Chemistry, Oxford (2013)

Photograph in

the National

Portrait

Gallery,

London

Structure of chlorophyll a

Bowen, E.J.

(1946) The

Chemical

Aspects of

Light, 2nd

ed., Oxford

University

Press. (1st

ed. 1942.)

Structure of chlorophyll a

Bowen, H.J.M.

(1966) Trace

Elements in

Biochemistry,

Academic

Press.

Modern visualizations of

chlorophyll a Wikipedia (2014).

Modern visualizations of

chlorophyll a Chlorophyll a

ligands in green

within the

crystal structure

of spinach

major light

harvesting

complex

(pdb code: 1rwt)

DPhil thesis (2013)

• NMR (Nuclear Magnetic Resonance)

• DEER (Double Electron-Electron Resonance)

• REINDEER (Repeated Excitations IN DEER)

Visualization of molecules

using UCSF Chimera (Wikimedia

Commons)

EVA London paper

• Karl Harrison

– IT support in Department of Chemistry, Oxford

– Artwork on covers of chemistry journals

• Electronic Visualisation and the Arts (EVA)

London conference: www.eva-london.org

• 2013 paper on “Electronic Visualisation in

Chemistry: From Alchemy to Art”

(Harrison and Bowen × 2).

ewic.bcs.org/content/ConWebDoc/51042

Computer science journal

covers and images

(Google

Images)

Chemistry journal covers

and images

(Google

Images)

Typeset chemical structures

and interactions

Wells (1956)

Grundon (1962)

Goodwin (1964)

Painting of Lysozyme Philips (1966)

Soap bubbles

(right) &

organic alkane

chains (below)

Dickerson & Geis

(1976)

Illustration tools

Drawings of

sucrose, C60 & Taxol

Pre-computerization

Models of chemical structures

Metal and plastic

Most famous

3D model? Watson and Crick

1953 model of DNA

– visualization of

double helix

University of Cambridge

Museums, reproduction

on view in Two Temple

Place, London, 2014

3D renders of inorganic structures

Computer-generated

3D renders of inorganic structures

Computer-generated

3D renders of organic structures

Computer-generated

Atom and bond size control

1. Wire frame stick model

2. Ball and stick model

3. Scaled ball and stick model

4. Space-filling model

(aka a calotte model)

Periodic table and element colours

Oxygen = red, Hydrogen = white,

Nitrogen = blue, Carbon = black, ...

Inorganic secondary structure,

seen in polyhedral view

1. Wire frame

2. Ball and stick view

3. Atom packing view

4. Polyhedral view

(repeating network)

Inorganic polyhedral illustrations

Beauty of structures

Views of DNA

Double helix

Protein and enzyme secondary structures

Amino acid sequences: sheets and helices

Journal covers with chemistry art

Journal and textbook illustrations

3D render lightning effects on a simple

organic molecule

Starting point

6

3D render lightning effects on a protein

More complexity

6

3D renders of chemical structures

Produced by visualization experts,

not original researchers

Initial concept sketch

“Back of an envelope” – by researcher

Components for cover art

Three separate components

Design artwork

Initial draft and final cover artwork

Chemistry

and art

Glass blowing

for chemical

apparatus

Glass sculpture of

discus thrower by

E. J. Bowen

Research

“If we knew what it was we were

doing, it would not be called

research, would it?”

– Albert Einstein (1879–1955)

Bust in

Birmingham

Museum and

Art Gallery

Blackboard in

the Museum of

the History of

Science, Oxford

(16 May 1931)

EVA London conference

• Electronic Visualisation and the Arts (EVA)

London conference: www.eva-london.org

• 2013 paper on “Electronic Visualisation in

Chemistry: From Alchemy to Art”

(Harrison and Bowen × 2).

ewic.bcs.org/content/ConWebDoc/51042

• Next conference: British Computer Society

offices, Southampton Street, Covent Garden,

central London, 8–10 July 2014

• 2014 paper with Tula Giannini on

“Digitalism: The New Realism”

The end!

Prof. Jonathan Bowen (FBCS, FRSA)

jonathan.bowen@bcu.ac.uk

www.jpbowen.com