Influenza virus A neuraminidase cross-resistance

Abstract: This study embarks on a comprehensive description of the conformational contributions to resistance of neuraminidase (N1) in H1N1 and H5N1 to oseltamivir, using comparative multiple molecular dynamic simulations. Read this original research and sign up to receive Drug Design, Development and Therapy journal here: http://www.dovepress.com/articles.php?article_id=22914
Figure 4 RMSF comparison of WTH5N1 and H247YH5N1: T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 4 RMSF comparison of and and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 5 RMSF comparison of WTH1N1 and H247YH1N1: T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 5 RMSF comparison of and and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 8 Averaged number of hydrogen bonds in WTH1N1 and H247YH1N1 across the 20 ns molecular dynamic simulation: T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 8 Averaged number of hydrogen bonds in and across the 20 ns molecular dynamic simulation: and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 10 Principal component analysis scatter plots of 1,000 frames of the distribution along two planes, PC1 and PC2, for: WTH1N1 and H247YH1N1 illustrating differences in eigenvectors of T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 10 Principal component analysis scatter plots of 1,000 frames of the distribution along two planes, PC1 and PC2, for: WTH1N1 and H247YH1N1 illustrating differences in eigenvectors of T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 1 Structure of oseltamivir.

Figure 1 Structure of oseltamivir.

Figure 2 Three-dimensional structures of H5N1 and H1N1 neuraminidase A and B, respectively, showing the positions of the studied mutations.

Figure 2 Three-dimensional structures of and neuraminidase A and B, respectively, showing the positions of the studied mutations.

Figure 3 Multiple MD trajectory adopted in this report.

Figure 3 Multiple MD trajectory adopted in this report.

Figure 6 Radius of gyration average comparison across the 20 ns molecular dynamic simulation of WTH5N1 and H247YH5N1: T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 6 Radius of gyration average comparison across the 20 ns molecular dynamic simulation of and and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 7 Radius of gyration average comparison across the 20 ns molecular dynamic simulation of WTH1N1 and H247YH1N1: T1, T2, T3, T4, T5, and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

Figure 7 Radius of gyration average comparison across the 20 ns molecular dynamic simulation of and and Tavg presenting the five individual 20 ns molecular dynamic trajectories and overall average, respectively.

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