Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation.

@article{Cruzeiro2018RedoxPR,
  title={Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation.},
  author={Vin{\'i}cius Wilian D. Cruzeiro and Marcos S. Amaral and Adrian E. Roitberg},
  journal={The Journal of chemical physics},
  year={2018},
  volume={149 7},
  pages={
          072338
        }
}
Redox processes are important in chemistry, with applications in biomedicine, chemical analysis, among others. As many redox experiments are also performed at a fixed value of pH, having an efficient computational method to support experimental measures at both constant redox potential and pH is very important. Such computational techniques have the potential to validate experimental observations performed under these conditions and to provide additional information unachievable experimentally… 
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