Mario Sergio Valdés Tresanco

The paper enhances gmx_MMPBSA for end-state binding free energy calculations by adding new models, analysis tools, and support for AMBER input files.

LAMPrEY is a Python-based quality control tool for large-scale proteomics datasets that automates processing and analysis with MaxQuant and RawTools, enabling reproducible and rapid data interpretation.

The paper presents a Python program that screens over a billion compounds from PubChem using machine learning to generate drug leads for Dengue and West Nile viruses, followed by automated In Silico modelling of their interactions with methyltransferase targets.