
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.
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![]() | 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 Read More View Full Article Download PDF |