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Locating landmarks on high-dimensional free energy surfaces #MMPMID25737545
Chen M; Yu TQ; Tuckerman ME
Proc Natl Acad Sci U S A 2015[Mar]; 112 (11): 3235-40 PMID25737545show ga
The problem of generating and navigating high-dimensional free energy surfaces is a significant challenge in the study of complex systems. The approach introduced represents an advance in this area, and its ability to generate and organize the key features of a high-dimensional free energy surface, i.e., its landmarks, with high efficiency impacts numerous problems in the materials and biomolecular sciences for which prediction of optimal structures is key. These include polypeptide and nucleic acid structure and crystal design and structure prediction. Moreover, as the algorithm targets the free energy surface, candidate structures can be ranked based on their relative free energies, which is not possible with algorithms that target only the bare potential energy surface.