Modelling dissolution, transport, and permeation processes of drug molecules

成功的药物发现和给药关键依赖于几个关键的物理、化学和生物过程的相互作用。例如，药物分子如何溶解、转运、吸收，主动改变药物在不同消化阶段的浓度和作用。在这个项目中，我们将使用一种新的计算流体动力学方法，考虑药物分子从最初口服到吸收过程中药物分子的溶解、运输和渗透过程中的时间和空间动力学。将实现对不同时间和地点的药物浓度的更准确的预测。该方法和预期结果将有助于对不同分子进行初步筛选，以进行有针对性和有效的药物治疗。

Successful drug discovery and delivery crucially rely on the interplay of several crucial physical, chemical, and biological processes. For example, how drug molecules dissolve, transport, absorb into the body actively change the drug concentrations and effects at various digestive stages. In this project, we will employ a novel Computational Fluid Dynamics approach considering both temporal and spatial dynamics of drug molecules during dissolution, transportation, and permeation processes from the initial oral administration to the absorption of the drug molecules. More accurate predictions of drug concentrations at various time and locations will be achieved. The method and expected results would help the initial screening of different molecules for targeted and effective drug treatments.****