Accelerated molecular dynamics simulations on SARS-CoV-2 (Accel-CoV-2)
A team of researchers from IQCC has been awarded computational time at the Piz Daint supercomputer of the Accelerated molecular dynamics simulations on SARS-CoV-2 (Accel-CoV-2)
Month: April 2020
Predictable selectivity in remote C-H oxidation of steroids via analysis of substrate binding mode
Predictability is a key requirement to encompass late-stage C-H functionalization in synthetic routes. However, prediction (and control) of Predictable selectivity in remote C-H oxidation of steroids via analysis of substrate binding mode
Too persistent to give up: aromaticity in boron clusters survives radical structural changes
Whereas the aromaticity of closo boranes is widely accepted, less is known about the aromaticity of nidoboranes. This Too persistent to give up: aromaticity in boron clusters survives radical structural changes
Locating Cytosine Conical Intersections by Laser Experiments and Ab Initio Calculations
The decay mechanism of S0 á S1 excited cytosine (Cyt) and the effect of substitution are studied combining Locating Cytosine Conical Intersections by Laser Experiments and Ab Initio Calculations
Regio- and Stereoselective Steroid Hydroxylation by Cytochrome P450s
Steroidal C7beta alcohols and their respective esters have shown significant promise as neuroprotective and anti-inflammatory agents to treat Regio- and Stereoselective Steroid Hydroxylation by Cytochrome P450s