Mean residence time by hierarchical clustering analysis

L. Guzzardi, D. F. Cazar, C. V. del Hierro, F. J. Torres, M. A. Méndez

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Abstract

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.

Original languageEnglish (US)
Article number106
JournalTheoretical Chemistry Accounts
Volume135
Issue number4
DOIs
StatePublished - Apr 1 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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