The solvent‐dependent polymorphism of the active pharmaceutical ingredient (API) carbamazepine is interpreted from calculations of the solid‐state and API‐solvent intermolecular interactions. These simulations suggested that apolar solute‐solute interactions could be disrupted by apolar solvents. In contrast, the polar solute‐solute interactions were found to be easily disrupted by polar and protic solvents. This is consistent with experimental observations that the crystallization of the metastable form II is more dominant in apolar solvents. The Mercury program remains the gold standard in terms of usability; however, further expansion into more complex simulation techniques could make this package of even greater use in pharmaceutical manufacturing workflows.

中文翻译：

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卡马西平的固态和溶剂化性质及其多态性的计算分析

活性药物成分（API）卡马西平的溶剂依赖性多态性可通过计算固态和API溶剂之间的分子间相互作用来解释。这些模拟表明，非极性溶质与溶质之间的相互作用可能会被非极性溶剂破坏。相反，极性和质子溶剂很容易破坏极性溶质-溶质的相互作用。这与实验观察一致，即亚稳晶型II的结晶在非极性溶剂中占主导地位。就可用性而言，水银计划仍然是金标准；但是，进一步扩展到更复杂的仿真技术可以使此软件包在制药生产工作流程中得到更大的使用。