Abstract
The nucleation ability of pores is explained using the equilibration between the cohesive energy maintaining the integrity of a crystalline cluster and the destructive energy tending to tear it up. It is shown that to get 3D crystals it is vital to have 2D crystals nucleating in the pores first. By filling the pore orifice, the 2D crystal nuclei are more stable because their peripheries are protected from the destructive action of water molecules. Furthermore, the periphery of the 2D crystal is additionally stabilized as a result of its cohesion with the pore wall. The understanding provided by this study combining theory and experiment will facilitate the design of new nucleants.
Highlights
Protein crystallography plays a critical role in the development of biological sciences, biotechnology and the industries that depend on them, including pharmaceuticals and agrochemicals
Considering the case in which the size of the pore opening is large enough to allow a critical nucleus smaller than the pore opening to form inside the pore (Nanev et al, 2017), we found that the nucleation energy barrier for such crystal nucleus would be larger; a smaller pore completely filled by the nucleus is more effective
We have shown that the prerequisite to grow macroscopic crystals from pores is to have 2D crystals nucleating in the pores first, the 2D crystal nuclei being preferred because they are composed of fewer molecules than 3D crystal nuclei
Summary
Protein crystallography plays a critical role in the development of biological sciences, biotechnology and the industries that depend on them, including pharmaceuticals and agrochemicals. Being a thermodynamically substantiated approach, EBDE is well applicable to crystal nucleation of small molecules and proteins, and is considered to cover both CNT and multistep nucleation mechanisms Another significant advantage of EBDE is that, in contrast to CNT, it allows a quantitative consideration of relatively small nuclei (Nanev, 2020), which are more likely to appear in pores. Taking into account that bioglass, gold and porous silicone are biocompatible materials that have already proven to be effective at inducing protein crystal nucleation, some similarity between the adsorption energy ( ) of a protein molecule to the cavity wall and the biocompatibility of the porous material has already been suggested (Nanev, 2018a). The choice of hydroxyapatite (HAP) and titanium sponge was not random but chosen on the basis of this working hypothesis
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