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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
 
Conformer generator
=Generating molecular conformations=
Molecular Mechanics simulations - explain FF compatibility
 
=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.