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. 2005 Feb 23;33(4):1154–1161. doi: 10.1093/nar/gki249

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© The Author 2005. Published by Oxford University Press. All rights reserved

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Surface electrostatic potential of (a) uBP, (b) ψBP major groove (c) ψBP minor groove in which only a −0.5e charge was placed on each nonbridging phosphate oxygen. The atomic radii were taken from the AMBER94 force field. Here, the electrostatic potential is negative over the whole molecular surface with yellow (−3 kcal/mol/e), red, white, blue and green (−1 kcal/mol/e) going from most negative to least negative potential. The calculation was carried out using the hybrid PBE approach as described in the Methods.