Table VIII.

Final Values of the Schlitter Entropy (kJ mol ⁻¹ K ⁻¹) and (kJ mol ⁻¹) Calculated for the C ^α Atoms and the Sum and Average of the rms Fluctuations of all Dihedral Angles (degrees) for Each of the Different α- and β-Peptide Systems Described in Table II During 10 ns of MD Simulation with the 53A6 GROMOS Force Field⁷

				rmsf of Dihedral Angles
Peptide	Per atoma	Total		Sum	Averageb
αMO—	11.6	93.1	27930	401	19
αMOH	11.3	90.1	27030	269	13
αWO—	11.5	92.3	27690	354	17
αWOH	11.4	90.9	27270	251	12
βMO—	9.5	56.9	17070	348	25
βMOH	9.5	56.8	17040	223	16
βWO—	9.7	58.4	17520	305	22
βWOH	9.7	58.3	17490	205	15

^aThe α-peptides have eight Cα atoms and β-peptides have six Cα atoms

^bThe average is over the total number of dihedral angles in each molecule. Only the φ, ψ and, for the β-peptides, θ backbone dihedral angles were considered, as the ω angles are essentially constant.