The relative and absolute binding free energies obtained from the PMF calculations for the Kv1.x–ShK and Kv1.x–ShK[K18A] complexes.
- M. Harunur Rashid (481135)
- Germano Heinzelmann (177901)
- Redwan Huq (292360)
- Rajeev B. Tajhya (470036)
- Shih Chieh Chang (481136)
- Sandeep Chhabra (187303)
- Michael W. Pennington (470038)
- Christine Beeton (292361)
- Raymond S. Norton (221364)
- Serdar Kuyucak (177904)
Publication date
November 2013
DOIAbstract
<p>The relative binding energy, Δ<i>W</i><sub>well</sub> is given by the well depth in the PMF and the absolute binding free energy, <i>G</i><sub>b</sub>, is obtained from the integration of the PMF via eq. 2 (in units of kcal/mol). Experimental <i>G</i><sub>b</sub> is determined from the binding constants using eq. 2.</p
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