Research
Methodologic Developments:
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Inclusion of pH and electrostatic potential effects in molecular dynamics simulations.
- Conformational analysis and characterization of energy landscapes.
Application to systems of biological and biomedical interest:
- pH induced protein folding/misfolding.
- Peptide and protein interactions with biological membranes and membrane like-systems.
- Peptide dendrimers.
- Prediction of protein partition coefficients in two-phase systems.
