María Teresa Roca Moliner

María Teresa Roca Moliner is an Associate Professor at Universitat Jaume I and Senior Researcher at the Institute of Advanced Materials (INAM). Her research employs computational methods to study enzyme mechanisms and design therapeutic inhibitors.

Education includes a BSc and PhD in Chemistry from Universitat Jaume I. She conducted postdoctoral research with Nobel Laureate Arieh Warshel at USC, developing expertise in quantum mechanics/molecular mechanics (QM/MM) simulations.

Her Biocomp group investigates catalytic mechanisms in helicases and proteases, with applications in neurodegenerative disease treatment. Recent work characterizes RNA-driven ATP hydrolysis dynamics and gingipain inhibition strategies for Alzheimer's therapy. Research combines molecular dynamics, free energy calculations, and reaction path analysis.