Structure-based drug design is becoming an essential tool for faster and more cost-efficient
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

We assess costs and efficiency of state-of-the-art high-performance cloud computing and
compare the results to traditional on-premises compute clusters. Our use case is atomistic …

We present a user-friendly front-end for running molecular dynamics (MD) simulations using
the OpenMM toolkit on the Google Colab framework. Our goals are (1) to highlight the usage …

The all-pairs shortest-paths problem in weighted graphs is investigated. An algorithm—the
Hidden-Paths Algorithm—that finds these paths in time O(m^*n+n^2\logn), where m^* is the …

High throughput platforms available in clinical settings or in research laboratories, such as
magnetic resonance imaging, microarray, mass spectrometry and next-generation …

The amount of available data is continuously growing. This phenomenon promotes a new
concept, named big data. The highlight technologies related to big data are cloud computing …

In recent decades, high-performance computing (HPC) technologies and supercomputers in
China have significantly advanced, resulting in remarkable achievements. Computational …

Novel antibacterials are urgently needed to address the growing problem of bacterial
resistance to conventional antibiotics. Two-component systems (TCS) are widely used by …

The rapid advances of 3D techniques for the structural determination of proteins and the
development of numerous computational methods and strategies have led to identifying …