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Structure and Dynamics of the Severe Acute Respiratory Syndrome Coronavirus 2 - Bound Angiotensin-Converting Enzyme 2 : Insight into the Role of a Conserved Disulfide
(2021-04)
Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is a pathogenic coronavirus in humans. Coronaviruses are large RNA viruses which contain spike proteins on their surface, giving the appearance of a crown and ...
Molecular Dynamics Simulation Studies to Probe the Impact of Oxidative Stress on the Binding of SARS-CoV-2 Spike Protein to Angiotensin-Converting Enzyme 2
(2021-04)
The receptor-binding domain (RBD) of the SARS-CoV-2 spike protein as well as the human cell surface receptor angiotensin-converting enzyme II (ACE2) contain several cysteine residues. These cysteine residues exist either in ...
The Intersection of Experiment and Theory in Predicting Excited-State Molecular Structures
(2021-04)
A central goal of science is to make accurate predictions. While computational theory has advanced to make accurate predictions of ground-state, organic molecules, excited-state predictions of many systems still pose a ...