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^*

^*Corresponding author for this work

Universidad San Francisco de Quito
Université de Bordeaux

Research output: Contribution to journal › 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
Article number	106
Journal	Theoretical Chemistry Accounts
Volume	135
Issue number	4
DOIs	https://doi.org/10.1007/s00214-016-1860-6
State	Published - 1 Apr 2016

Keywords

Data analysis
Hierarchical clustering
MRI contrast agent
Mean residence time
Molecular dynamics
Molecular engineering

Access to Document

10.1007/s00214-016-1860-6

Cite this

@article{2f23c628f63442fa9fa668f31c55b8be,

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.",

keywords = "Data analysis, Hierarchical clustering, MRI contrast agent, Mean residence time, Molecular dynamics, Molecular engineering",

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.",

year = "2016",

month = apr,

day = "1",

doi = "10.1007/s00214-016-1860-6",

language = "Ingl{\'e}s",

volume = "135",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

number = "4",

}

TY - JOUR

T1 - Mean residence time by hierarchical clustering analysis

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.

KW - Data analysis

KW - Hierarchical clustering

KW - MRI contrast agent

KW - Mean residence time

KW - Molecular dynamics

KW - Molecular engineering

UR - https://www.scopus.com/pages/publications/84962094507

U2 - 10.1007/s00214-016-1860-6

DO - 10.1007/s00214-016-1860-6

M3 - Artículo

AN - SCOPUS:84962094507

SN - 1432-881X

VL - 135

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 4

M1 - 106

ER -

Mean residence time by hierarchical clustering analysis

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this