High Performance Computing for Drug Discovery and Biomedicine

Zavodszky, Gabor, Spieker, Christian, Czaja, Benjamin, van Rooij, Britt

Many of the intriguing properties of blood originate from its cellular nature. Bulk effects, such as viscosity, depend on the local shear rates and on the size of the vessels. While empirical descriptions of bulk rheology are available for decades, their validity is limited to the experimental conditions they were observed under. These are typically artificial scenarios (e.g., perfectly straight glass tube or in pure shear with no gradients). Such conditions make experimental measurements simpler; however, they do not exist in real systems (i.e., in a real human circulatory system). Therefore, as we strive to increase our understanding on the cardiovascular system and improve the accuracy of our computational predictions, we need to incorporate a more comprehensive description of the cellular nature of blood. This, however, presents several computational challenges that can only be addressed by high performance computing. In this chapter, we describe HemoCell ( https://www.hemocell.eu ), an open-source high-performance cellular blood flow simulation, which implements validated mechanical models for red blood cells and is capable of reproducing the emergent transport characteristics of such a complex cellular system. We discuss the accuracy and the range of validity, and demonstrate applications on a series of human diseases.