Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems

Konstantin Röder, Jerelle A. Joseph, Brooke E. Husic, David J. Wales

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


This report advances the hypothesis that multifunctional systems may be associated with multifunnel potential and free energy landscapes, with particular focus on biomolecules. It compares systems that exhibit single, double, and multiple competing structures, and contrasts multifunnel landscapes associated with misfolded amyloidogenic oligomers, which presumably do not arise as an evolutionary target. In this context, intrinsically disordered proteins could be considered intrinsically multifunctional molecules, associated with multifunnel landscapes. Potential energy landscape theory enables biomolecules to be treated in a common framework together with self-organizing and multifunctional systems based on inorganic materials, atomic and molecular clusters, crystal polymorphs, and soft matter.

Original languageEnglish (US)
Article number1800175
JournalAdvanced Theory and Simulations
Issue number4
StatePublished - Apr 1 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General
  • Modeling and Simulation
  • Numerical Analysis
  • Statistics and Probability


  • energy landscapes
  • multifunnel paradigm
  • protein folding


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