Paper
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease
Drug repurposing is a tangible strategy for developing antiviral drugs in an emergency situation like the current COVID-19 pandemic.
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2
The interactions between the receptor binding domain (RBD) of SARS-CoV-2 and the angiotensin-converting enzyme 2 (ACE2) are crucial for viral entry and subsequent replication.
Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication
RDV-TP initial binding to CoV-2 RdRp is stabilized by base stacking with template, with insertion facilitated by thermal fluctuations and without R555-phosphate interaction. The inserted RDV-TP and ATP are distinguished by T687 and D623 with sugar.
SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study
Computational study reveals that the N501Y mutation alters host recognition to human and cat ACE2 in diverged scenarios, which is attributed to the competition of favorable hydrophobic packing versus unfavorable steric hindrance.
About this collection
The worldwide emergence of SARS-CoV-2 in early 2020, has posed a public health crisis with a scope unseen for over a century. The scientific community has responded to the crisis across dimensions including infection, treatment and prevention, with approaches that are informed by the molecular features of infection and disease progression. Contributions have ranged from understanding the modes by which the virus enters and co-opts cells, molecular approaches that can be used to reduce transmission and infection, to the design of materials platforms to study and treat the disease and reduce health, social and economic consequences.
In this collection, we highlight recent studies from the molecular to the macroscale, in which design principles have been used to better understand and control the transmission of SARS-CoV-2 and the impacts of COVID-19.