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The Scientific World Journal
Volume 2014, Article ID 536084, 14 pages
http://dx.doi.org/10.1155/2014/536084
Research Article

Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

1Institute for Computational Science and Technology, Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam
2Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, 02-668 Warsaw, Poland

Received 31 August 2013; Accepted 5 November 2013; Published 2 February 2014

Academic Editors: R. Luo and K. Spiegel

Copyright © 2014 Trang Truc Nguyen et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Additional figures including the initial structure for MD simulation, the binding site, the time dependence of the number of hydrogen bonds between Os-eltamivir and receptor, typical snapshots of hydrogen bond networks, and time dependence of water density inside the binding pocket are presented. The tables on water density inside the binding site are provided.

  1. Supplementary Materials