Understanding Molecular Recognition and Self-Assembly from Large-Scale Numerical Simulations
Nowadays, complex chemical problems such as the origin and mechanism of molecular recognition and self-assembly can be addressed computationally, using high performance resources. This is illustrated in the following, using the adsorption of small amino acids and DNA base molecules on metals as an example. First-principles calculations are used to rationalize the long-range chiral recognition between adenine and phenylglycine adsorbed on Cu(110) [Chen and Richardson, Nature Materials 2, 324 (2003)]. The enantiomeric interaction is traced to substrate-mediated Coulomb repulsion and template effects. The mechanism revealed here (i) shows that the Easson and Stedman model for chiral recognition may include long-range electrostatic interactions and (ii) illustrates the catalytic potential of the substrate for molecular self-assembly.
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