Excellencies, authorities, dear colleagues and friends, ladies and gentlemen, It is a great honour for me to have the opportunity of addressing you the warmest welcome personally and on behalf of the University of Palermo. Being a chemist, although an industrial one-you know, nobody is perfect-I easily recognize, in the program of your congress, highly valued research and strong elements of innovation. Let me stress the symbolic relevance of this Congress, which opens the series of events devoted to the celebration of the two hundred years of life of our University. I have been asked, by the organizers, to address you a welcome speech, focussed on the history of this University, and I have chosen to enter into the matter through the history of the building where the rectorate is placed, building which represents a consistent part of the history of the town of Palermo. But before starting to tell the story, let me express some feelings I am sure you share with me, on the particular role universities are called to play, connected to the tragic events occurring in the world, due to intolerance, incommunicability, incapability of understanding each other the reciprocal reasons and motivations. Language of science extends per se over nations and has been in any occasion the main way for maintaining the relationships between communities elsewhere hostile each other. You are, attending this meeting, speaking words of wisdom and peace, with the feeble voice of reason, against the blind aggression of terrorism and violence. And now let me enter into my story, which begins in the fourteenth century, in times very distant from that in which our university was founded, when Sicily, after different dominations following the collapse of the roman empire, from the Byzantines to the Arabs, from the Normans to the Germans of the Staufen dynasty, stayed under the French power of the Anjois. But the French government had difficult life: population and large part of the nobility did not agree with modes and methods of the new owners, and a revolution, which, according to tradition, had a specific starting point from an affront of a French soldier to a young bride, but which was in any case to be expected considered the deterioration of the relationships between the two social groups, exploded and resulted in a bloody expulsion of French governors, troops and related population. At the beginning of the fourteenth century Sicily was in a political decay, with no real central guide, and with a few noble families contending each other the power on the island with crossed
Flavodoxins are enzymes that contain the redox-active flavin mononucleotide (FMN) cofactor and play a crucial role in numerous biological processes, including energy conversion and electron transfer. Since the redox characteristics of flavodoxins are significantly impacted by the molecular environment of the FMN cofactor, the evaluation of the interplay between the redox properties of the flavin cofactor and its molecular surroundings in flavoproteins is a critical area of investigation for both fundamental research and technological advancements, as the electrochemical tuning of flavoproteins is necessary for optimal interaction with redox acceptor or donor molecules. In order to facilitate the rational design of biomolecular devices, it is imperative to have access to computational tools that can accurately predict the redox potential of both natural and artificial flavoproteins. In this study, we have investigated the feasibility of using non-equilibrium thermodynamic integration protocols to reliably predict the redox potential of flavodoxins. Using as a test set the wild-type flavodoxin from Clostridium Beijerinckii and eight experimentally characterized single-point mutants, we have computed their redox potential. Our results show that 75% (6 out of 8) of the calculated reaction free energies are within 1 kcal/mol of the experimental values, and none exceed an error of 2 kcal/mol, confirming that non-equilibrium thermodynamic integration is a trustworthy tool for the quantitative estimation of the redox potential of this biologically and technologically significant class of enzymes.
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