Session 1: Smarter Solid State Research by Prediction and Simulation

Moderator: Dr. Qi Gao (J-Star)

Locality, Strength, and Hierarchy of Intermolecular Interactions in Crystallization

Self-assembling of molecules in crystallization is collectively driven by intermolecular interactions among the solute and solvent. Better understanding of nucleation mechanism may be perceived in light of the locality, strength, and hierarchy of intermolecular interactions.

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Pharmaceutical Crystallization Support by Computational Approaches

Given challenges facing the pharmaceutical industry, an accelerated Drug Development greatly benefits from guidance provided by computational methods.1 This presentation will focus on computational support of the following important tasks related to the pharmaceutical crystallization.

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Computation Assisted Solvent Selection in Crystal Form Investigation

Rational selection of solvents plays a critical role in solid form screening and production. On the one hand, a variety of solvents with different properties are chosen in form screening to maximize the screening space of searching for all potential solid forms because some solvents selectively favor the generation of a particular form as a result of crystallization kinetics.

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