Clustered from Scientific Research

Panel (A) shows the major population (p1) of the 1(CaC) and the 2(C) rotamers (p1>=p2>=p3, p1+p2+p3= 1), as extracted from experiment and simulation. Simulations use 4-point water without (orange) and with (blue) methyl correction. For valine, only 1is defined. Experimental populations are extracted from |S|, assuming for isoleucine and leucine, that only one 1rotameric state is populated (p1= 1). We select the population model based on |S| and based on MD results (see SISection S10).

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