2 papers
physics.chem-ph2018
Multidimensional Replica Exchange simulations for Efficient constant pH and Redox Potential Molecular Dynamics
Vinícius Wilian D. Cruzeiro, Adrian E. Roitberg
Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, amo…
physics.chem-ph2018
Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation
Vinicius Wilian D. Cruzeiro, Marcos S. Amaral, Adrian E. Roitberg
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,…