Figure - PMC

Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2014 Aug 13.

Published in final edited form as: J Chem Theory Comput. 2013 Jun 18;9(8):3311–3320. doi: 10.1021/ct400313n

The three graphs show the probability density of finding any of the amino acids of WH5 in a given configuration defined by its dihedral backbone angles. The top figures show the probability density calculated at 300K from the potential OPLSAA and from the optimized potential POP (iteration 4). The lower figure shows the probability density difference between the two force fields. The probability density is normalized with respect to integration over the dihedrals φ and ψ.

The three graphs show the probability density of finding any of the amino acids of WH5 in a given configuration defined by its dihedral backbone angles. The top figures show the probability density calculated at 300K from the potential OPLSAA and from the optimized potential POP (iteration 4). The lower figure shows the probability density difference between the two force fields. The probability density is normalized with respect to integration over the dihedrals φ and ψ.