Computational Chemistry & Molecular Interactions | P. J. Costa Lab “Corpora non agunt nisi fixata” (compounds do not act unless they are bound) – Paul Ehrlich, Nobel Prize in Physiology or Medicine in 1908 and a pioneer of chemotherapy and immunology.

Biological and biochemical processes rely on something binding to something. At the Computational Chemistry & Molecular Interactions Lab, we use a plethora of computational techniques comprising quantum-mechanical calculations, molecular docking, molecular dynamics simulations, and machine learning techniques to better understand (bio)molecular recognition phenomena mediated by non-covalent interactions, especially the most exotic ones. We also develop new computational approaches and parameters to tackle the current limitations of standard methods. Ultimately, our research aims at providing a deeper understanding of (bio)molecular interactions at a molecular level whilst also attempting to offer a quantitative analysis of binding contributions thus facing the current challenges in computer-aided drug design routines.


Computational Chemistry & Molecular Interactions | PJ Costa Lab

BioISI – BioSystems and Integrative Sciences Institute

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