Detalle de: Computational Chemistry

Computational Chemical Biology is a cross-disciplinary area devoted to the accurate atomistic simulation of chemical and biochemical phenomena, from small-molecule reactions and recognition to protein folding, dynamics, and function. It is at the core of the structure-activity relationship and uses cutting edge technology and algorithms, from quantum mechanics to artificial intelligence.

The laboratory is focused on the study of the interphase between Chemistry, Biology and Computation, and uses state-of-the-art multiscale simulation methods to predict and understand complex chemical and biological processes such as reaction mechanisms, protein structure/dynamics/function and matter properties. Besides interacting closely with leading experimental groups, the group also develops the synthetic chemistry necessary to validate all theoretical predictions.