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We are interested in understanding structural and dynamical properties of biomolecules, in the context of proteins and biomaterials. For that, we use a variety of tools mainly based on a Quantum Mechanical description.

Spotlight Publication

polarization effects QM/MM

Protein polarization effects in the thermodynamic computation of vibrational Stark shifts

Alissa M. Richard and José A. Gascón
Theoretical Chemistry Accounts 2020 139:xx1-xx9