ChargeCalculator:Motivation: Difference between revisions
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Understand and predict reactivity | =Understand and predict reactivity= | ||
Analyze charge transfer pathways (difference between two states) | |||
=Analyze charge transfer pathways= | |||
(difference between two states) | |||
=Quantitative Structure-Property Relationships modelling= | |||
QSPR for various properties - pharmacokinetics... pKa example? | QSPR for various properties - pharmacokinetics... pKa example? | ||
Docking | |||
=Generating molecular conformations= | |||
Molecular Mechanics simulations | |||
=Docking= | |||
=Molecular Mechanics simulations= | |||
explain FF compatibility | |||
'''Start by having a look at the main [[ChargeCalculator:Terminology | terms]] used by ACC, or return to the [[ChargeCalculator:UserManual | Table of contents]].''' | '''Start by having a look at the main [[ChargeCalculator:Terminology | terms]] used by ACC, or return to the [[ChargeCalculator:UserManual | Table of contents]].''' |
Revision as of 18:33, 24 December 2014
Understand and predict reactivity
Analyze charge transfer pathways
(difference between two states)
Quantitative Structure-Property Relationships modelling
QSPR for various properties - pharmacokinetics... pKa example?
Generating molecular conformations
Docking
Molecular Mechanics simulations
explain FF compatibility
Start by having a look at the main terms used by ACC, or return to the Table of contents.