Micaela Fornabaio

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The prediction of the binding affinity between a protein and ligands is one of the most challenging issues for computational biochemistry and drug discovery. While the enthalpic contribution to(More)
One factor that can strongly influence predicted free energy of binding is the ionization state of functional groups on the ligands and at the binding site at which calculations are performed. This(More)
Computational tools utilizing a unique empirical modeling system based on the hydrophobic effect and the measurement of logP(o/w) (the partition coefficient for solvent transfer between 1-octanol and(More)