The unprecedented global health threat of SARS-CoV-2 has sparked a continued interest to discover novel anti-COVID-19 agents. To this end, we present here a computer-based protocol for identifying potential compounds…
Developing highly complex molecules is of great significance in science and technology. Here we present an unprecedented type of dendrimer assembled from linear ABB-type monomer. The construction of this nontraditional…
Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized…
Despite the development of nonfullerene acceptors (NFAs) that have made a breakthrough in the photovoltaic performance, large-scale preparation of NFAs that is prerequisite for commercial application has never been explored.…
The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal choices made…