. Author manuscript; available in PMC: 2013 Oct 9.

Published in final edited form as: J Chem Theory Comput. 2012 Jun 5;8(10):3929–3942. doi: 10.1021/ct300241t

Table 1.

Comparison between the expected R_h, (R_g) and the calculated R_h (R_g) from REMD simulations. The expected values for Rh are determined using empirical equations which are based on a comparison of the hydrodynamic radii for a number of globular, disordered proteins and proteins under strongly denaturing conditions ^46,49. The R_g is calculated from the relationship R_g=R₀N^ν. The values for R₀ are used from previous reports of this constant value for globular ⁹⁹ and unfolded ¹⁰⁰ proteins.

REMD Ensemble	Expected R_h (R_g) Å	REMD simulation R_h (R_g) Å
Low temperature	20.1 (15.1)	23.15 (17.0)
Intermediate temperature	30.8	30.5
High temperature	35.1 (40.7)	36.36 (40.5)