Ontology highlight
ABSTRACT:
SUBMITTER: Ferguson AL
PROVIDER: S-EPMC2922286 | biostudies-literature | 2010 Aug
REPOSITORIES: biostudies-literature
Proceedings of the National Academy of Sciences of the United States of America 20100719 31
We employ the diffusion map approach as a nonlinear dimensionality reduction technique to extract a dynamically relevant, low-dimensional description of n-alkane chains in the ideal-gas phase and in aqueous solution. In the case of C8 we find the dynamics to be governed by torsional motions. For C16 and C24 we extract three global order parameters with which we characterize the fundamental dynamics, and determine that the low free-energy pathway of globular collapse proceeds by a "kink and slide ...[more]