Mean residence time by hierarchical clustering analysis
L Guzzardi and DF Cazar and CV del Hierro and FJ Torres and MA Mendez, THEORETICAL CHEMISTRY ACCOUNTS, 135, 106 (2016).
A revised method, based on the hierarchical clustering data analysis technique, is proposed as an improved approach to estimate the mean residence time (MRT) related to the interaction between a molecule and its solvent as described via molecular dynamics simulations. Besides the description of the methodology, it is shown that our revised approach improves significantly the MRT evaluation of a representative model of a family of magnetic resonance imaging contrast agents when compared with the MRT value obtained for the same system by adopting a standard technique.
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