Marta Filizola, PhD
Principal Investigator
Marta brings more than 25 years of expertise in computational biology/chemistry/biophysics and leads our team’s research on membrane proteins. She holds B.S. and M.S. degrees in Chemistry from the University of Naples “Federico II” and a Ph.D. in Computational Chemistry from the Second University of Naples, Italy. Marta is the Sharon & Frederick A. Klingenstein–Nathan G. Kase, MD Professor in the Departments of Pharmacological Sciences, Neuroscience, and Artificial Intelligence & Human Health, and serves as Dean of the Graduate School of Biomedical Sciences and Chair of the Department of Graduate Education at the Icahn School of Medicine at Mount Sinai. Since 2005, her NIH-funded laboratory has advanced the study of membrane proteins through computational structural biology and rational drug-design approaches, including molecular modeling, bioinformatics, cheminformatics, molecular dynamics simulations, free-energy methods, and AI/machine learning.
Davide Provasi, PhD
associate professor
Davide holds a B.S. and M.S. in Theoretical Physics and a Ph.D. in Physics from the University of Milan, Italy. He joined the Filizola Lab in 2008 and is the most senior member of the group after the PI. With extensive experience spanning ab-initio, classical, and enhanced molecular dynamics, Davide brings exceptional depth of expertise to the lab. His work leverages metadynamics, Markov state modeling, integrative modeling, deep learning, and generative modeling, where he continues to drive methodological innovation and translational insight.
Kirill Konovalov, PhD
Postdoctoral Fellow
Kirill holds B.S. and M.S. degrees in Chemistry from Lomonosov Moscow State University and a Ph.D. in Chemistry from the Hong Kong University of Science and Technology. He has extensive expertise in performing and analyzing molecular dynamics simulations across atomistic and coarse-grained models, as well as in Markov state modeling, enhanced-sampling approaches, in silico protein design, and QM/MM simulations. Since joining the Filizola Lab in 2023, Kirill has made substantial contributions to advancing our understanding of opioid receptor activation kinetics and ligand-specific allosteric signaling pathways.
Dylan Novack, PhD
Postdoctoral Fellow
Dylan earned a B.S. in Chemistry from Rutgers University and a Ph.D. in Chemistry from Temple University. They bring deep expertise in applying molecular simulations to elucidate protein folding and binding mechanisms at atomic resolution, leveraging distributed computing platforms, Markov state models, and enhanced-sampling approaches. Since joining the Filizola lab in 2025, Dylan has focused on AI-driven de novo design and alchemical free-energy calculations to interpret and predict the effects of mutations on protein structure and function.
Interested in working with us? Reach out to explore opportunities.