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Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs

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The crystal-packing and cohesive energies in the structures of two polymorphs of the title tetrapeptide have been analyzed using molecule-molecule energies calculated using the PIXEL method. Coulombic energies are non-empirical and are much more accurate than ... ...