The challenge in calculating the steric number is therefore less one of actual calculation and more of looking at the structure of the molecule in terms of bonding electrons and finding the two numbers you need. This is fairly easy to do if you look at the Lewis structure of the molecule a...
We find that tyrosine is a stronger sticker than phenylalanine, whereas arginine is a context-dependent auxiliary sticker. In contrast, lysine weakens sticker–sticker interactions. Increasing the net charge per residue destabilizes phase separation while also weakening the strong coupling between single-...
An electron orbits an atom in a characteristic shape determined by the most likely place to find the electron at any one time. Electrons repel each other because they all have negative charges, so orbitals give each electron the maximum possible distance from its neighbors. When a valence elect...
Commercialization is widely believed to be achievable for metal halide perovskite solar cells with high efficiency and low fabrication cost. However, stability remains a key obstacle for them to compete with established photovoltaic technologies. The pho
34,35) in an attempt to find a better inhibitor for GlcNAc-transferase V. This enzyme adds GlcNAc in a 0-linkage at position 6 of a mannose residue linked a1,6 to a 0-linked mannose (or glucose) in the oligosaccharide substrate. Since it is known from NMR studies that an equilibrium ...
(or diamond hydrocarbons) have come recently into attention after they were found to be available from petroleum in fair amounts; their isolation and purification is based on their resistance to pyrolysis and oxidation due to their high thermodynamic stability (lowest steric strain among all isomeric...
We find that the steric composition of EF-Tu can reduce the free-energy barrier associated with the first step of accommodation: elbow accommodation. We interpret this effect within an extended kinetic model of accommodation and show how EF-Tu can contribute to efficient and accurate proofreading....
steric interactions can have on the free-energy landscape of accommodation. Specifically, we find that the steric composition of EF-Tu allows it to increase the rate of elbow accommodation by several orders of magnitude. While we find a conformational change in EF-Tu can amplify this effect, ...
The residual error of linear correlation of each SF value, with the experimental values of affinity and activity, was then analyzed in terms of its correlation with the presence of the fragments responsible for certain medicinal chemistry defined interactions. We showed that, despite the fact that ...
Moreover, we fail to find the conical intersection between SNP(1nπ*) and ground states, which rules out the possibility of the direct deactivation from the SNP(1nπ*) state. Our computational results show that the nπ* state is found to play a mediating role in bifurcating the excited ...