José O. Sotero Esteva

My current research interests include the development of software for classical molecular dynamics simulations, in particular the development of user interfaces to ease the development of such simulations. A GUI named Wolffia serves as a basis for the research. Examples of subprojects include searching for force field parameters and the use of machine learning for this purpose. Test cases include the simulation of biomolecules aimed at understanding the behavior of biocompatible nanomaterials and simulations of cellulose based affinity membranes for use in biological separations . I have mentored 49 undergraduate research students since my appointment at the UPRH in 1993, 25 of them women, most of them computational mathematics students, but also one chemistry major, one biology and two Physics majors. They have made over forty presentations in congresses and meetings, ten publications in Proceedings of the National Conference on Undergraduate Research and seven co-authors in professional refereed publications.