Emerging Complexity in Supramolecular Systems

Strasbourg Complex Systems Roadmap (January 2012)

Participants

• [Nicolas Giuseppone]
• [Mario Ruben]
• Mihail Stadler
• Franck Hoonakker,
• Emilie Moulin,
• Jean-Marc Planeix,
• Mourad Elhabiri,
• Ali Trabolsi
• Stéphane Mery
• Antoine Bonnefont

Keywords

Hierarchical structures, Dynamic systems, Adaptive behaviour, Molecular evolution, Smart functional systems, Information-gaining systems

Introduction

Complexity can be defined as C = M*I*I

M: Multiplicity

1. One single molecule can present several properties e.g. Multiplicity of binding sites, number of energy levels....
2. Mutiplicity of components: number of components (molecular) /constituents (supramolecular) in the system

I: Interaction

1. Complentaries of shapes, of charges, of energy levels (Program writing / reading)
2. Thermodynamic and kinetic of the interaction (reversibility, lability), covalent / non-covalent bonds, short-range/long-range
3. Interactions of molecules with their environments (possibly in flux of energies far from equilibrium)

I: Integration

1. Collective structuring
2. In space: From sub-nano, to meso, to macro
3. In time: Modulation of structures, oscillations
4. Emergence of new properties because of the network topologies (feedback loops)
5. Emergence of new functions

Grand Challenges

1. Designing supramolecular systems able to generate complexity
2. Reaching emergent properties in complex supramolecular systems
3. Producing applications from complex supramolecular systems – societal implications
4. Teaching complex systems in chemistry (Strasbourg Erasmus Mundus)

Specificity of interactions and integrations

1. From bimolecular recognition (host-guest) to large self-assemblies
2. Hierarchy of self-assemblies

Dynamics is important and can take place at the three levels M, I, and I in time and space

1. Conformational Dynamic
2. Constitutional dynamic: reversibility of the structure of the systems components
3. Network dynamics in coupled reactions
4. Reversible dynamics at the three levels allow adaptation

Reversibility is an important requirement for evolvability

1. Creates stocastic behavior for exploration of phenotypes
2. Generate adaptativity by "mutations" which are driven by internal, or environmental parameters (e.g. stimuli, effectors)

Cooperativity is part of the integration processes which is important for modulations

1. Allosteric effects
2. Long range interactions and colective behaviors (e.g. phase transitions)
3. Auto-catalysis and cross-catalysis
4. Cooperativity allows emergence

Open questions

1. Is supramolecular complexity (one of the) the support to produce thinking matter?
2. If yes, is this pathway continuous or does it present at one point a strong nonlinearity in evolution? Information/consciousness?

Medicine

1. Drugs
2. Transfections - Delivery
3. Imaging

Cellular biology

1. Understanding of the construction of molecular networks
2. Understanding protein foldings
3. Biomimetic behaviors

Environmental sciences

1. CO2 capture
2. Water purification

Chemistry and materials

1. Catalysis
2. Organic electronics
3. Solar cells
4. Self-healing materials
5. Smart materials (responsive/adaptive)
6. Molecular motors
7. Information processing and engineering

4. Teaching complex systems in chemistry (Strasbourg Erasmus Mundus)

Notes