Solubility Prediction of Organic Molecules with Molecular Dynamics Simulations,Crystal Growth & Design

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Solubility Prediction of Organic Molecules with Molecular Dynamics Simulations
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-07-29 , DOI: 10.1021/acs.cgd.1c00546
Zoran Bjelobrk ₁ , Dan Mendels ₂ , Tarak Karmakar ₃ , Michele Parrinello ₃ , Marco Mazzotti ₁

Affiliation

We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its crystallized state at the crystal surface kink site. To efficiently sample the growth and dissolution process, we have carried out well-tempered metadynamics simulations with a collective variable that captures the slow degrees of freedom, namely, the solute diffusion to and adsorption at the kink site together with the desolvation of the kink site. Simulations were performed at different solution concentrations using constant chemical potential molecular dynamics, and the solubility was identified at the concentration at which the free energy values between the grown and dissolved kink states were equal. The effectiveness of this method is demonstrated by its success in reproducing the experimental trends of solubility of urea and naphthalene in a variety of solvents.

中文翻译：

利用分子动力学模拟预测有机分子的溶解度

我们提出了一种用于计算有机晶体在溶液中溶解度的分子动力学模拟方法。溶解度是根据溶剂化溶质与其在晶体表面扭结位点的结晶状态之间的平衡自由能差计算的。为了有效地对生长和溶解过程进行采样，我们使用一个集体变量进行了良好的元动力学模拟，该变量捕获了缓慢的自由度，即溶质扩散到扭结部位并在扭结部位吸附以及扭结部位的去溶剂化. 使用恒定化学势分子动力学在不同溶液浓度下进行模拟，并在生长和溶解扭结状态之间的自由能值相等的浓度下确定溶解度。

更新日期：2021-09-01

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