<br/><br/><br/>I have known Adrián for more than 40 years, since the early days in which both of us were Chemistry students at the School of Sciences of the University of Buenos Aires. We met occasionally during the following years, but we started to collaborate actively about 20 years ago. At that moment, Adrián brought to our attention a really nice problem, regarding nitrate ion in aqueous solution, for which experimental Raman information had become available. The problem fitted very well into our efforts to develop a multi scale QM-MM code, since it was very naturally divided into the QM nitrate ion, and the MM solvent water molecules. This very seemingly simple problem contained a lot of very interesting ideas regarding the interplay between solvation, structure, and dynamics. In the following years we went further into the QM-MM world, obtaining pioneering results into computing reactive processes free energy profiles using the Jarzinski inequality, as well as in applications to elucidate enzymatic mechanisms, such as in the case of peptydylglycine α hydroxylating monooxygenase. Other very fruitful field of collaboration was in the field of heme proteins. In this area we studied the very well known myoglobin, and hemoglobin, as well as insect nitrophorins, NO-carrying heme proteins that are found in the saliva of blood-sucking insects, using different tools ranging from electronic structure calculations, to classical atomistic, constant pH, and coarse grain MD simulations.

The influence of Adrián Roitberg in computational chemistry research at the university of Buenos Aires

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