MagalhÃ£es P, Machuqueiro M, Baptista A. Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer. Biophys J. 2015;108:2282-90 pubmed publisher
..This illustrates how a detailed molecular model of the membrane leads to rather different results than would be expected from simply regarding it as a low-dielectric slab. ..
Baptista A, Martel P, Soares C. Simulation of electron-proton coupling with a Monte Carlo method: application to cytochrome c3 using continuum electrostatics. Biophys J. 1999;76:2978-98 pubmed
..The occupational entropy contributions to midpoint redox potentials and pKa values are computed and shown to be significant. ..
Oliveira A, Campos S, Baptista A, Soares C. Coupling between protonation and conformation in cytochrome c oxidase: Insights from constant-pH MD simulations. Biochim Biophys Acta. 2016;1857:759-71 pubmed publisher
..The protonation state of these two groups is heavily influenced by subtle conformational changes in the protein (notably of R481(I) and R482(I)) and by small changes in the hydrogen bond network. ..