Title:
Nonequilibrium selfｭassembly of prebiotically relevant molecules: implications for the formation of primordial oligomers

Speakers:
Miguel Fuentes-Cabrera
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN
Wei Liu
Nanjing University of Science and Technology Nanjing, Jiangsu, China
Jordi Faraudo
Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC) , Barcelona, Spain
Maximino Aldana
Instituto de Ciencias Fisicas, Cuernavaca, Morelos, Mexico
Takeshi Ikegami
University of Tokyo, Tokyo, Japan
Chris Butch
ELSI / Emory University, Atlanta, Georgia

Abstract:
Molecular self-assembly studies in the area of prebiotic chemistry aim at understanding the formation of noncovalent chemical structures and their role in the formation of primordial informational oligomers and other structures. These studies often rely on electron microscopy to probe assembly details, with the limitation that microscopy typically only probes equilibrium situations: the assemblies of interest are grown either through equilibration onto a surface, or in solution with subsequent deposition onto a substrate. The observed self-assembly patterns are then limited to those which remain stable, in time and space, as the system is prepared for and undergoes microscopy. While this methodology is useful as an initial probe of the assembly characteristics of the system, these static equilibrium measurements have little in common with the dynamic non-equilibrium assemblies characteristic of living systems. Recently, the question has arisen as to how to move beyond these equilibrium measurements and demonstrate how prebiotically relevant molecules self-assemble in nonequilibrium conditions [1]. This workshop will bring together theorists and experimentalists with the goal of establishing a roadmap that will allow us to investigate the substrate-supported nonequilibrium self-assembly of prebiotically relevant molecules in an unprecedented and accurate manner. Creating this roadmap will require creative combination of cutting edge capabilities in theoretical and experimental techniques. To capture the full kinetic and mechanistic complexity of chemical assembly, new imaging techniques must be employed, fast enough to observe dynamic molecular behaviour, simulations must employ ideas from collective physics and incorporate atomistic techniques that will render the calculations precise, and machine intelligence driven informatic techniques must be developed so that all available imaging data can be employed for the identification of assembly mechanisms.

The purpose of this workshop is to create a foundation for new collaborations to approach these challenges in understanding molecular assembly, as well as to produce a white paper describing the road map as it is developed.

[1] Beyond Prebiotic Chemistry, L. Cronin and S. I. Walker, Science, 352, 1174

Agenda:
8:45AM
Miguel Fuentes-Cabrera "Welcome and Introduction"
9:15AM
Chris Butch "Efficient Prediction of Structural Interaction in Drug Discovery- Tools for Understanding Self Assembly?"
9:45AM
Sha Yang "Precursor-based molecular switch and their switching behaviors under an External-field"
10:30AM
Break
11:15AM
Jordi Faraudo "Computer simulations and the prediction of self-assembly"
12:00PM
Lunch
1:30PM
Max Aldana "The three-base codon structure of the genetic code: A dynamical explanation"
2:15PM
Takashi Ikegami "How to understand swarming behavior"
3:00PM
Break
3:30PM
Roundtable