How
can molecular modelling help?
·
Experiments can be dangerous, expensive,
time-consuming and/or difficult to carry out.
·
Calculations can be faster, and are safe and
(nowadays) cheap
·
With modern computers and computer programs,
calculation and modelling methods are easily accessible
·
Calculations complement experiments
·
Use calculations to guide experiments, and
interpret experimental results
·
Calculations can be used to study unstable and
short-lived species (e.g. reactive intermediates)
·
Can model artificial or model systems,
alternative mechanisms, to analyse important features
·
Calculations can provide a detailed picture of
structures, dynamics and chemical processes at the molecular level
·
Can model catalytic mechanisms; protein
structure, folding and dynamics; surfaces, solids; solutions…
·
Design new catalysts, drugs and model their
mechanisms.
·
Important to choose appropriate
theoretical/modelling method for a particular problem - different techniques
have different ranges of applicability.