Mean residence time by hierarchical clustering analysis

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

doi:10.1007/s00214-016-1860-6

Mean residence time by hierarchical clustering analysis

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

Research output: Contribution to journal › Research Article › peer-review

2 Scopus citations

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 language	English (US)
Article number	106
Journal	Theoretical Chemistry Accounts
Volume	135
Issue number	4
DOIs	https://doi.org/10.1007/s00214-016-1860-6
State	Published - Apr 1 2016
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1007/s00214-016-1860-6

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title = "Mean residence time by hierarchical clustering analysis",

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.",

author = "L. Guzzardi and Cazar, {D. F.} and {del Hierro}, {C. V.} and Torres, {F. J.} and M{\'e}ndez, {M. A.}",

note = "Publisher Copyright: {\textcopyright} 2016, Springer-Verlag Berlin Heidelberg.",

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AU - Guzzardi, L.

AU - Cazar, D. F.

AU - del Hierro, C. V.

AU - Torres, F. J.

AU - Méndez, M. A.

PY - 2016/4/1

Y1 - 2016/4/1

N2 - 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.

AB - 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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U2 - 10.1007/s00214-016-1860-6

DO - 10.1007/s00214-016-1860-6

M3 - Research Article

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VL - 135

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 4

M1 - 106

ER -

Mean residence time by hierarchical clustering analysis

Abstract

All Science Journal Classification (ASJC) codes

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