Biomolecular Simulations in the Time of COVID-19, and After
Rommie E. Amaro, Adrian J. Mulholland
Abstract
COVID-19 has changed life for people worldwide. Despite lockdowns globally, computational research has pressed on, working remotely and collaborating virtually on research questions in COVID-19 and the virus it is caused by, SARS-CoV-2. Molecular simulations can help to characterize the function of viral and host proteins and have the potential to contribute to the search for vaccines and treatments. Changes in the modus operandi of research groups include broader adoption of the use of preprint servers, earlier and more open sharing of methods, models, and data, the use of social media to rapidly disseminate information, online seminars, and cloud-based virtual collaboration. Research funders and computing providers worldwide recognized the need to provide rapid and significant access to computational architectures. In this article, we discuss how the interplay of all of these factors is influencing the impact—both potential and realized—of biomolecular simulations in the fight against SARS-CoV-2.