Mario Fernández-Pendás


Position: Graduate Researcher
Education: BS in Mathematics - University of Oviedo, Spain
MS in Mathematics and Computation - University of Cantabria, Spain
PhD in Mathematics and Statistics - University of the Basque Country, Spain
Email: mario.fernandezpendas[at]
Office: CIPR-308

About Me:

I am interested in the development of sampling techniques applied to the field of molecular simulation. I have worked with Hybrid Monte Carlo methods and numerical integrators applied to simulations in different statistical ensembles. Currently, I am interested in the combination of machine learning techniques with free energy calculation methods.

Full Publications:

AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)

(2022) 62, 6069-6083
DOI: 10.1021/acs.jcim.2c00879
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