Nonlinear Dynamics

, Volume 79, Issue 2, pp 1519–1534

Dynamic model of estrogen docking using multiscale analysis

Original Paper

DOI: 10.1007/s11071-014-1758-6

Cite this article as:
Palanki, A. & Bowling, A. Nonlinear Dyn (2015) 79: 1519. doi:10.1007/s11071-014-1758-6
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Abstract

This work investigates the application of a new multiscale analysis to dynamic modeling of the interaction between the estrogen molecule and its receptor. The key notion here is to explore the applications of this approach to objects as small as the estrogen molecule, a study that has not yet been done. This work lays the foundation for the development of a new theoretical screening technique to identify carcinogens. In this work, a three-dimensional, coarse grained approximation of estrogen is modeled. In order to facilitate the application of the techniques used herein, several reasonable simplifications of the estrogen model have been made. It has been observed that the time required to numerically integrate the classical Newton–Euler model of estrogen is quite long, because a small time step size, on the order of 0.1 ps (\(10^{-13}\) s) must be used to capture the dynamics. Here, a new multiscale analysis is used to develop a scaled model that can be numerically integrated in less time, yet accurately predict the system’s behavior .

Keywords

Multiscale analysis Multiscale modeling Molecular dynamics Estrogen Estrogen receptor 

Copyright information

© Springer Science+Business Media Dordrecht 2014

Authors and Affiliations

  1. 1.Department of Mechanical and Aerospace EngineeringUniversity of Texas at ArlingtonArlingtonUSA

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