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Jay W. Ponder et al.
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Dennis Elking et al.
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JP Piquemal et al.
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G Lamoureux et al.
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CHARMM fluctuating charge force field for proteins: II - Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
S Patel et al.
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GA Kaminski et al.
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HA Stern et al.
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P Cieplak et al.
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B Guillot et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
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TA Halgren et al.
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Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions
A Toukmaji et al.
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MW Mahoney et al.
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