Designing molecules by optimizing potentials.

Journal Article (Journal Article)

The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimization is facilitated by using a linear combination of atomic potentials (LCAP), a general framework that creates a continuous property landscape from an otherwise unlinked set of discrete molecular-property values. A demonstration of this approach is given for the optimization of molecular electronic polarizability and hyperpolarizability. We show that the optimal structures can be determined without enumerating and separately evaluating the characteristics of the combinatorial number of possible structures, a process that would be much slower. The LCAP approach may be used with quantum or classical Hamiltonians, suggesting possible applications to drug design and new materials discovery.

Full Text

Duke Authors

Cited Authors

  • Wang, M; Hu, X; Beratan, DN; Yang, W

Published Date

  • March 2006

Published In

Volume / Issue

  • 128 / 10

Start / End Page

  • 3228 - 3232

PubMed ID

  • 16522103

Pubmed Central ID

  • 16522103

Electronic International Standard Serial Number (EISSN)

  • 1520-5126

International Standard Serial Number (ISSN)

  • 0002-7863

Digital Object Identifier (DOI)

  • 10.1021/ja0572046


  • eng