The COVID-19 pandemic has swiftly forced a change in learning strategies across educational institutions, from extensively relying on in-person activities toward online teaching. It is particularly difficult to adapt courses that depend on physical equipment to be now carried out remotely. This is the case for bioinformatics, which typically requires dedicated computer classrooms, as the logistics of granting remote access to a workstation or relying on the computational resources of each student is not trivial. A possible workaround is using cloud server-based computing resources, such as Google Colaboratory, a free web browser application that allows the writing and execution of Python programming through Jupyter notebooks, integrating text, images, and code cells. Following a cloud-based approach, we migrated the practical activities of a course on molecular modeling and simulation into the Google Colaboratory environment resulting in 12 tutorials that introduce students to topics such as phylogenetic analysis, molecular modeling, molecular docking, several flavors of molecular dynamics, and coevolutionary analysis. Each of these notebooks includes a brief introduction to the topic, software installation, execution of the required tools, and analysis of results, with each step properly described. Using a Likert scale questionnaire, a pool of students positively evaluated these tutorials in terms of the time required for their completion, their ability to understand the content and exercises developed in each session, and the practical significance and impact that these computational tools have on scientific research. All tutorials are freely available at https://github.com/pb3lab/ibm3202.

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Extensive SCF-LCAO-MO variational and perturbative configuration interaction (a) calculations framed within an effective core potential approximation have been performed to determine the two experimentally observed geometrical isomers of A g o z and the interconversion route between them. These structural forms, associated to the ground-state local minima, yield virtually the same energy, and their spontaneous interconversion is strongly indicated, which agrees fairly well with the experimental measurements. The reaction A, + Oz + Agoz was theoretically analyzed along a CI fully optimized energy pathway for the ground and various excited states, within Cz. and C, symmetry. Although a tight-ion pair (A: 0;) character is predicted for the ground state at the equilibrium geometries, its dissociation leads to neutral rather than to ionic fragments. The study of the reaction path within C, symmetry shows an avoided crossing between the ground state and another ' A" potential curve where the former correlates adiabatically with the reactants A,('S) + 02('Ag). This indicates that the formation of the complex proceeds via a reactive state of molecular oxygen. The higher ' A" electronic curves correlate with the metal ' P excited state, and the oxygen binding is found to be less favorable. The present results are shown to have an important bearing on the experimentally known catalytic properties of oxygen adsorbed on silver surfaces.