Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
(a)The integrand (〈∂ULJ(λ)/∂λ〉λ) of the integral used to compute the free energy (ΔGLJ) of turning on the Lennard–Jones interactions between the solute and solvent for a decaalanine peptide as a function of λ. (b) The integrand (〈∂Uel(λ)/∂λ〉λ) of the integral used to compute the free energy (ΔGel) of turning on the electrostatic interactions between the solute and solvent once the Lennard–Jones interactions had been turned on for the decaalanine in (a).
