Sérgio F. Sousa (BioSIM) presented a seminar entitled “Computational Biochemistry Approaches in the Study of the Biophysics of Proteins and Enzymes” last Tuesday, January 5th , 2021.
This seminar was part of the weekly cycle “Temas Atuais em Biofísica e Bionanosistemas”, organized by the Universidade do Minho for the students of the M.Sc. in Biophysics and Bionanosystems.
Computational biochemistry is a branch of biochemistry that employs computer simulations to address biological problems and that has been gaining considerable importance as an alternative or complement to typical experimental approaches. In particular, it uses methods derived of theoretical and computational chemistry incorporated into specialized computer programs to calculate structures and properties associated to the biophysics of biomolecules. Popular applications include computer-aided drug discovery, the study of the catalytic mechanisms of enzymes and the evaluation of protein/enzyme functionality. Among the most used methods are protein-ligand docking, virtual screening, molecular dynamics simulations and hybrid quantum mechanical/molecular mechanics methods.
This seminar covered these methods by showing the basic principles associated and their potential of application in different settings in the study of biomolecular systems, illustrated through real-case scenarios. Strengths and weaknesses of the different alternatives were presented, together with the expected evolution of the field for the next years.