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From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map.

Abstract:

A new scheme, sketch-map, for obtaining a low-dimensional representation of the region of phase space explored during an enhanced dynamics simulation is proposed. We show evidence, from an examination of the distribution of pairwise distances between frames, that some features of the free-energy surface are inherently high-dimensional. This makes dimensionality reduction problematic because the data does not satisfy the assumptions made in conventional manifold learning algorithms We therefor...

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Publication status:
Published

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Publisher copy:
10.1073/pnas.1108486108

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Proceedings of the National Academy of Sciences of the United States of America
Volume:
108
Issue:
32
Pages:
13023-13028
Publication date:
2011-08-01
DOI:
EISSN:
1091-6490
ISSN:
0027-8424
Source identifiers:
305229
Language:
English
Keywords:
Pubs id:
pubs:305229
UUID:
uuid:6109da27-2efd-4bae-8ff8-4ba12b4bed6d
Local pid:
pubs:305229
Deposit date:
2012-12-19

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