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Table_2.xls (5.5 kB)

Ligand-receptor interactions, contribution of the nitro group and MMPBSA energy for all compounds.

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posted on 2012-03-05, 00:54 authored by Cristian Obiol-Pardo, Gema Alcarraz-Vizán, Marta Cascante, Jaime Rubio-Martinez

HB denotes for hydrogen bond formation, VDW denotes for van der Waals interaction.

1

: Extracted from the electrostatic term of the force field.

2

: MMPBSA energy without computing the entropy contribution to binding.

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