A radioactive line source rotating close to the crystals irradiates all crystal pairs after one rotation (Fig. 4 a) [71].
Because the condensed C close to the crystal growth front will influence on the thermodynamic equilibrium in the crystal growth, an optimal reactor design was highly required to exclude the effect of the condensed carbon.
The heat of crystallization will produce non-isothermal conditions close to the crystal surface and effectiveness factors for this non-isothermal case are evaluated based on the analogy with external effectiveness factors in heterogeneous reaction kinetics.
High refractive indices, n600 nm, in the range 2.18 2.23, i.e. close to single crystal reference data, are obtained for the low pressure PLD regime.
Glide, and to a lesser extent Surflex, appear to be the most efficient programs to retrieve ligands close to the crystal structure, due to their positioning algorithms.
This corresponds in real space to a lattice constant of 3.55 Å in cubic structure, close to the crystal structure of bulk Ni metal (3.52 Å) [14].
In this way, we could analyze the degradation of the DOI performance when one of the two coordinates is close to the crystal surface.
They found that 81% of the top-rank poses were close to the crystal conformation with a root-mean-square deviation (RMSD) lower than 2 Å.
However, these models are expected to be structurally very close to the crystal structure templates simply due to the high percentage identity (>90%) and lack of insertion/deletion changes.
