Numerical methods which are based on boundary integral formulations require the numerical
evaluation of the Green's function associated with the problem. In the case of periodic …

High-throughput virtual screening is an indispensable technique utilized in the discovery of
small molecules. In cases where the library of molecules is exceedingly large, the cost of an …

In molecular discovery and drug design, structure–property relationships and activity
landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical …

Now that the performance of individual cores has plateaued, future supercomputers will depend
upon increasing parallelism for performance. Processor counts are now in the hundreds …

With the right software infrastructure, clouds can provide scientists with "as a service"
access to high-performance computing resources. An award-winning prototype framework …

In this paper, we present protocols for simulating micelles using dissipative particle dynamics
(and in principle molecular dynamics) that we expect to be appropriate for computing …

Large-scale reservoir simulation is still a big challenge due to the difficulty of solving linear
systems resulted from the Newton methods. For black oil simulation, more than 90% of …

This paper presents our work on developing a platform for high performance reservoir
simulations, which is developed to support the implementation of various reservoir simulators on …

Quantitative structure–property relationships (QSPRs) aid in understanding molecular
properties as a function of molecular structure. When the correlation between structure and …

Background De novo transcriptome assembly is an important technique for understanding
gene expression in non-model organisms. Many de novo assemblers using the de Bruijn …