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. Author manuscript; available in PMC: 2012 Oct 12.
Published in final edited form as: J Mol Model. 2012 May 30;18(10):4603–4613. doi: 10.1007/s00894-012-1452-x

Table 3.

Structural and energetic variations of HIV-1 Nef V66A mutant during MD

MT no MD MT 10 ns MD MT 26.3 ns MD
1 Lowest PE structure 0.00 0.00 11.58
2 Distance, G1-A65, 54.6 59.6 27.2
3 Distance, G40-N204, 39.4 35.4 38.8
4 Helices, (number) 3 8 8
5 Total PE (kcal/mol) −203,283.97 −204,161.17 −204,254.08