Observation time scale, free-energy landscapes, and molecular symmetry.
basic_science · Level V
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- Record sourced from PubMed, PMID 24374625.
- Also identified by DOI 10.1073/pnas.1319599111 and PMC identifier 3896148.
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Abstract
When structures that interconvert on a given time scale are lumped together, the corresponding free-energy surface becomes a function of the observation time. This view is equivalent to grouping structures that are connected by free-energy barriers below a certain threshold. We illustrate this time dependence for some benchmark systems, namely atomic clusters and alanine dipeptide, highlighting the connections to broken ergodicity, local equilibrium, and "feasible" symmetry operations of the molecular Hamiltonian.
Medical subject headings
- Models, Chemical
- Quantum Theory