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Fundamental principles of epidemic spread highlight the immediate need for large-scale serological surveys to assess the stage of the SARS-CoV-2 epidemic
The results presented here suggest the ongoing epidemics in the UK and Italy started at least a month before the first reported death and have already led to the accumulation of significant levels of herd immunity in both countries. Expand
Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism
Density functional theory calculations are used with an enzyme active site model to identify the reactive oxygen species and compare two hypothesized reaction pathways in LPMOs for hydrogen abstraction and polysaccharide hydroxylation and suggest the steps in the LPMO mechanism for oxidative cleavage of glycosidic bonds. Expand
A Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications for Lignin Depolymerization in Acidic Environments
Acid catalysis has long been used to depolymerize plant cell wall polysaccharides, and the mechanisms by which acid affects carbohydrates have been extensively studied. Lignin depolymerization,Expand
Estimating false-negative detection rate of SARS-CoV-2 by RT-PCR
It is identified that the probability of a positive test decreases with time after symptom onset, with throat samples less likely to yield a positive result relative to nasal samples, and the expected numbers of false negative tests in a group of tested individuals are estimated. Expand
Small molecule inhibitors of bromodomain-acetyl-lysine interactions.
Recent progress in the field of bromodomains is reviewed with particular attention paid to ligand design, the assays employed in early ligand discovery, and the use of computational approaches to inform ligands design. Expand
Estimating the false-negative test probability of SARS-CoV-2 by RT-PCR.
The later an infected individual is tested after symptom onset, the less likely they are to test positive, which has implications for identifying infected patients, contact tracing and discharging convalescing patients who are potentially still infectious. Expand
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Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
The performance of a set of widely used force fields is evaluated by calculating the geometries and stabilization energies for a large collection of intermolecular complexes and OPLSAA outperforms DFT calculations employing very large basis sets for the S22 complexes. Expand
Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins
Lignin is a major component of plant cell walls that is typically underutilized in selective conversion strategies for renewable fuels and chemicals. The mechanisms by which thermal and catalyticExpand
An efficient computational model to predict the synthetic utility of heterocyclic arynes.
Think before you act: a computational approach is reported for evaluating the synthetic potential of heterocyclic arynes. Routine and rapid calculations of arene dehydrogenation energies and aryneExpand