Molecular Dynamics (MD) is the simulation of the dynamic behavior of atoms and molecules. As the most popular software for molecular dynamics, GROMACS cannot work on large-scale data because of limit computing resources. In this paper, we propose a CPU and Intel® Xeon Phi Many Integrated Core (MIC) collaborated parallel framework to accelerate GROMACS using the offload mode on a MIC coprocessor, with which the performance of GROMACS is improved significantly, especially with the utility of Tianhe-2 supercomputer. Furthermore, we optimize GROMACS so that it can run on both the CPU and MIC at the same time. In addition, we accelerate multi-node GROMACS so that it can be used in practice. Benchmarking on real data, our accelerated GROMACS performs very well and reduces computation time significantly. Source code: https://github.com/tianhe2/gromacs-mic.

Here present three articles on the private preservation of genome or electronic health record (EHR) data. Three articles focus on the algorithm developing for the analysis of GWAS and EHR-based phenotyping as well as electrocardiogram (ECG)-based disease recognition and classification. Here also include an article developing an algorithm for repositioning of old drugs for their new applications. The articles in this special section proposed several computational model and simulation methods to address diverse medical and healthcare issues which will be helpful to the promotion of the cross-disciplinary researches on the translational medicine and healthcare.