Effect of the Asn52 → Ile mutation on the redox potential of yeast cytochrome c: Theory and experiment

摘要: Abstract Theoretical methods for correlation of sequence changes and redox potential electron transport proteins are examined using the Asn52 → Ile mutation in cytochrome c as a test case. The first approach uses protein dipoles Langevin (PDLD) method high resolution X-ray structures native mutant proteins. This is found to give reliable results where all solvent molecules represented by also when some bound water explicitly. A free energy perturbation reasonable but at expense much more computer time. Finally, an that generates from structure molecular dynamics simulation then these configurations PDLD calculations estimate effect on corresponding potential. encouraging obtained here preliminary case Phe82 Ser indicates present strategies can provide useful tool structure-redox sequence-redox