In the last years the development of advanced algorithms as well as the increase of computer efficiency have allowed the extension of the tools of theoretical-computational chemistry for the study of complex systems such as biomacromolecules. In this respect several strategies, based on different aspects involved in such a fascinating topic, have been proposed in the last two decades and, presently, it is not possible to state what is the better tool for this purpose. The strategy developed in our laboratory, developed in the framework of quantum-chemistry and basic statistical mechanics will be qualitatively outlined in this seminar and some of the related applications, specifically devoted to better understand the essential features of enzyme activity, will be illustrated.
June 1, 2023
Prof. Massimiliano Aschi
Dipartimento di Scienze Fisiche e Chimiche
Università di L’Aquila
massimiliano.aschi@univaq.it
June 1, Aula A CU010
Time: Noon