Andy Thompson Lecs Flashcards
1
Q
What’s conformational screening?
A
Plot energy of each conformer and locate the areas of low energy
2
Q
What is molecular mechanics optimisation?
A
Method that aims to optimise the structure of a single conformer of a molecule by altering the geometry so that a more realistic structure is generated
3
Q
How is the energy of a molecule calculated?
A
Series of mathematical functions called potential energy functions
4
Q
What’s the force field?
A
When the potential energy functions are combined to calculate the overall potential energy of a molecule
5
Q
What do classical potential energy methods provide?
A
A very fast method for calculating the energy of a molecule, molecular geometry remain constant- generally measures VdW
