Calculated and experimental mutational energies (kcal/mol) of the receptor mutants.

2011-03-03T01:31:03Z (GMT) by Rilei Yu David J. Craik Quentin Kaas
a<p>Distance dependent dielectric constant minimization (DDDCM). The standard deviations of the mutational energies were computed using 15 frames.</p>b<p>Explicit water minimization (EWM). The standard deviations of the mutational energies were computed using 15 frames.</p>c<p>Experimental mutational energies (EXP) that were derived from experimental K<sub>d</sub> values <a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1002011#pcbi.1002011-Quiram1" target="_blank">[26]</a>–<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1002011#pcbi.1002011-Quiram2" target="_blank">[28]</a> using the equation ΔΔG<sub>binding</sub>  =  EXP  =  −RT ln[K<sub>d</sub> (mutant)/K<sub>d</sub> (wild-type)] at 298 K.</p>d<p>Mutational energy computed using molecular mechanics generalized Born (GB) surface area (MM-GB/SA) at 298 K.</p>e<p>Mutational energy computed using molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) at 298 K.</p>