Journal article icon

Journal article

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...

Expand abstract

Actions


Access Document


Publisher copy:
10.1073/pnas.1108486108

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
Proc Natl Acad Sci U S A
Volume:
108
Issue:
32
Pages:
13023-13028
Publication date:
2011-08-09
DOI:
EISSN:
1091-6490
ISSN:
0027-8424
URN:
uuid:9db62b1d-39d4-402f-8480-371b3ca5811b
Source identifiers:
267106
Local pid:
pubs:267106

Terms of use


Metrics


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP