Journal
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Volume 394, Issue -, Pages 136-144Publisher
ELSEVIER
DOI: 10.1016/j.physa.2013.09.030
Keywords
Hidden complexities; Collective variables; Non-Gaussian parameter; Cytosine-rich DNA
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Funding
- Deutsche Forschungsgemeinschaft (DFG) through the transregional collaborative research center [TRR 61]
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We investigate the unfolding pathway of a cytosine-rich DNA structure via molecular dynamics simulations. By the study of the essential dynamics, we are able to identify a hidden complexity in the description of the dynamics in terms of the first two eigenvectors which are used as collective variables. This complexity can be mainly explained by non-Gaussian fluctuations due to contributions arising from the disregarded set of eigenvectors. We introduce the local non-Gaussian parameter as a tool for the detection of hidden complexities. The usage of this parameter allows a fast and reliable investigation for the determination of the important minimal number of eigenvectors which is needed for a sufficient description of molecular unfolding motion. (C) 2013 Elsevier B.V. All rights reserved.
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