Alessandra Villa

A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6

Chris Oostenbrink, Alessandra Villa, Alan E. Mark et al. · Journal of Computational Chemistry · 2004 · 3.7K citations

Magnesium Ion–Water Coordination and Exchange in Biomolecular Simulations

Olof Allnér, Lennart Nilsson, Alessandra Villa · Journal of Chemical Theory and Computation · 2012 · 414 citations

Biophysical Modeling, Engineering, Magnesium Ion–water Coordination +16

Calculation of the free energy of solvation for neutral analogs of amino acid side chains

Alessandra Villa, Alan E. Mark · Journal of Computational Chemistry · 2002 · 189 citations

Understanding Binding Affinity:  A Combined Isothermal Titration Calorimetry/Molecular Dynamics Study of the Binding of a Series of Hydrophobically Modified Benzamidinium Chloride Inhibitors to Trypsin

Reinskje Talhout, Alessandra Villa, Alan E. Mark et al. · Journal of the American Chemical Society · 2003 · 114 citations

Protein Chemistry, Medicinal Chemistry, Surface Area +14

On the Characterization of Host−Guest Complexes:  Surface Tension, Calorimetry, and Molecular Dynamics of Cyclodextrins with a Non-ionic Surfactant

Ángel Piñeiro, Xavier Banquy, Silvia Pérez-Casas et al. · The Journal of Physical Chemistry B · 2007 · 110 citations