ChargeCalculator:Motivation: Difference between revisions
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Understand and predict reactivity | |||
Analyze charge transfer pathways (difference between two states) | |||
QSPR for various properties - pharmacokinetics... pKa example? | |||
Docking | |||
Conformer generator | |||
Molecular Mechanics simulations - explain FF compatibility | |||
Revision as of 06:53, 24 December 2014
Understand and predict reactivity Analyze charge transfer pathways (difference between two states) QSPR for various properties - pharmacokinetics... pKa example? Docking Conformer generator Molecular Mechanics simulations - explain FF compatibility