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Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux
Joint Authors
Cajiao, Adriana
Gopaluni, Bhushan
Kwok, Ezra
Kizhakkedathu, Jayachandran N.
Source
Journal of Medical Engineering
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-07-24
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Molecular dynamics (MD) simulations results are herein incorporated into an electrostatic model used to determine the structure of an effective polymer-based antidote to the anticoagulant fondaparinux.
In silico data for the polymer or its cationic binding groups has not, up to now, been available, and experimental data on the structure of the polymer-fondaparinux complex is extremely limited.
Consequently, the task of optimizing the polymer structure is a daunting challenge.
MD simulations provided a means to gain microscopic information on the interactions of the binding groups and fondaparinux that would have otherwise been inaccessible.
This was used to refine the electrostatic model and improve the quantitative model predictions of binding affinity.
Once refined, the model provided guidelines to improve electrostatic forces between candidate polymers and fondaparinux in order to increase association rate constants.
American Psychological Association (APA)
Cajiao, Adriana& Kwok, Ezra& Gopaluni, Bhushan& Kizhakkedathu, Jayachandran N.. 2013. Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux. Journal of Medical Engineering،Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-475575
Modern Language Association (MLA)
Cajiao, Adriana…[et al.]. Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux. Journal of Medical Engineering No. 2013 (2013), pp.1-11.
https://search.emarefa.net/detail/BIM-475575
American Medical Association (AMA)
Cajiao, Adriana& Kwok, Ezra& Gopaluni, Bhushan& Kizhakkedathu, Jayachandran N.. Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux. Journal of Medical Engineering. 2013. Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-475575
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-475575