(d)Advantages:less computing time, very large molecules may be modelled and can
be used to give information on the binding of ligands to the target site.Disad-
vantages:accuracy of the structure depends on selecting the correct force field
and parameter values. Structures are normally determined at zero Kelvin so
they will have different conformations at room and body temperatures.(3) See Section 5.2.1 and Figure 5.5. Link the fragments methanoic acid and methane to
form the acetyl side chain. Link this side chain and methanoic acid to benzene.
Check the hybridization of the atom is correct and energy minimize.(4) See Section 5.2.1 and in particular Figure 5.6.
(5) (a) See Figure 5.3. (b) See section 5.5.
(6) (a) It is based on the concept that all material particles exhibit wavelike properties.
This means that the mathematics of wave mechanics can be used to describe and
predict these properties.
(b)Schrodinger equation:HC¼EC(c)Advantages:useful for calculating the values of physical properties of structure,
the electron distribution in a structure and the most likely points at which a
molecule will react with electrophiles and nucleophiles.Disadvantages:can only
be used for structures that contain several hundred atoms. Requires a great deal
of computing time.
Chapter 6
(1) See Sections 6.1 and 6.1.1.
(2) The objectives of the synthesis; do they require the formation of a library of separate
compounds or mixtures?
The size of the library.
Solid or solution phase.
If solid phase is selected, use parallel synthesis or Furka’s mix and split?
The nature of the building blocks and their ease of availability.
The suitability of the reactions in the sequence.
The method of identification of the structure of the final products.
The nature of the screening tests and procedures.(3) See Sections 6.2.1 and 6.2.2.
ANSWERS TO QUESTIONS 265