Miguel Riopedre-Fernández

The paper uses molecular dynamics simulations to study how sulfation and monosaccharide composition affect GAG secondary structures and introduces a classification metric.

This study investigates HA-peptide interactions at submicromolar concentrations using multiple techniques, revealing selective multivalent binding and dynamic supramolecular complex formation.

This study evaluates force fields for sulfated glycosaminoglycans using ab initio MD simulations, finding that charge-scaled models better capture Ca2+ binding than others.

The paper investigates whether calmodulin binds to lipids in the cytosolic leaflet of plasma membranes and finds that CaM interacts with PS and PE, with calcium inducing conformational changes and affecting membrane charge and stability.

prosECCo75 improves MD simulations by incorporating electronic polarization, enhancing accuracy in modeling electrostatic interactions in biological systems without increasing computational cost.