Evaluating the Energetic Driving Force for Cocrystal Formation

Evaluating the Energetic Driving Force for Cocrystal Formation

We present a periodic density functional theory study of the stability of 350 organic cocrystals relative to their pure single-component structures, the largest study of cocrystals yet performed with high-level computational methods. Our calculations demonstrate that cocrystals are on average 8 kJ mol-1 more stable than their constituent single-component structures and are very rarely (<5% of c...

Detailed Per-residue Energetic Analysis Explains the Driving Force for Microtubule Disassembly

Microtubules are long filamentous hollow cylinders whose surfaces form lattice structures of αβ-tubulin heterodimers. They perform multiple physiological roles in eukaryotic cells and are targets for therapeutic interventions. In our study, we carried out all-atom molecular dynamics simulations for arbitrarily long microtubules that have either GDP or GTP molecules in the E-site of β-tubulin. A...

Driving Force for Nucleation of Multi-Component Gas Hydrate

Based on driving force for crystallization of one-component gas hydrate, in this report an expression for the supersaturation for crystallization of multicomponent gas hydrate is derived. Expressions for the supersaturation are obtained in isothermal and isobaric regimes. The results obtained are applied to the crystallization of hydrates of mixtures of methane plus ethane and can apply to ...

What Is The Driving Force Behind Industrial Development In Iran? Rent Seeking And Labor Exploitation As The Driving Force Of Industrial Growth

driving force for nucleation of multi-component gas hydrate

based on driving force for crystallization of one-component gas hydrate, in this report an expression for the supersaturation for crystallization of multicomponent gas hydrate is derived. expressions for the supersaturation are obtained in isothermal and isobaric regimes. the results obtained are applied to the crystallization of hydrates of mixtures of methane plus ethane and can apply to othe...