Figure 7

Reaction path for the interconversion of Tyr66 between the extended (E) and left-handed helical regions (L) of φ/ψ space. The adiabatic in vacuo energy surface for the alanine dipeptide as modeled by the CHARMM all-atom force field is represented as contours, with isoenergetic lines every 1 kcal/mol for the first (lowest) 8 kcal/mol.