Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.
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High-quality and universal empirical atomic charges for chemoinformatics applicationsAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like moleculesQM quality atomic charges for proteins.Direct computation of parameters for accurate polarizable force fields.Atomic charges for conformationally rich molecules obtained through a modified principal component regression.
P2860
Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.
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Rapid calculation of accurate ...... egativity equalization method.
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Rapid calculation of accurate ...... egativity equalization method.
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type
label
Rapid calculation of accurate ...... egativity equalization method.
@en
Rapid calculation of accurate ...... egativity equalization method.
@nl
prefLabel
Rapid calculation of accurate ...... egativity equalization method.
@en
Rapid calculation of accurate ...... egativity equalization method.
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P50
P356
P1476
Rapid calculation of accurate ...... egativity equalization method.
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P304
P356
10.1021/CI400448N
P577
2013-09-13T00:00:00Z