Since my PhD in 2003, I have been working on molecular modeling and simulation, in particular, on the development of new in silico methods to deal with pH effects in biomolecules. Since I started my own group at FCUL (2009), I have worked on extending the development of Constant-pH MD (CpHMD) methods to allow the correct modeling of the pH effects in MD simulations. Currently, we are one of the very few groups in the world who can apply CpHMD methodologies to complex systems involving lipid bilayers with peptides, proteins, and even drugs.
