Conformational dependence of charges in
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PΓ€r SΓΆderhjelm; Ulf Ryde
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Article
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2009
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John Wiley and Sons
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English
β 456 KB
## Abstract We have studied the conformational dependence of molecular mechanics atomic charges for proteins by calculating the charges fitted to the quantum mechanical (QM) electrostatic potential (ESP) for all atoms in complexes between avidin and seven biotin analogues for 20 snapshots from mole