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Journal article

Using sketch-map coordinates to analyze and bias molecular dynamics simulations.

Abstract:

When examining complex problems, such as the folding of proteins, coarse grained descriptions of the system drive our investigation and help us to rationalize the results. Oftentimes collective variables (CVs), derived through some chemical intuition about the process of interest, serve this purpose. Because finding these CVs is the most difficult part of any investigation, we recently developed a dimensionality reduction algorithm, sketch-map, that can be used to build a low-dimensional map ...

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Publication status:
Published

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Publisher copy:
10.1073/pnas.1201152109

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 More from this journal
Volume:
109
Issue:
14
Pages:
5196-5201
Publication date:
2012-04-01
DOI:
EISSN:
1091-6490
ISSN:
0027-8424
Language:
English
Keywords:
Pubs id:
pubs:320314
UUID:
uuid:6869f54a-30cd-45dd-a2ae-3ab489c05778
Local pid:
pubs:320314
Source identifiers:
320314
Deposit date:
2012-12-19

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