State-of-the-art molecular dynamics (MD) simulations generate massive datasets involving billion-vertex chemical bond networks, which makes data mining based on graph algorithms s...
Cheng Zhang, Bhupesh Bansal, Paulo S. Branicio, Ra...
Background: The main aim of this study was to develop and implement an algorithm for the rapid, accurate and automated identification of paths leading from buried protein clefts, ...
We seek to increase user confidence in simulations as they are adapted to meet new requirements. Our approach includes formal representation of uncertainty, lightweight validation,...
Paul F. Reynolds Jr., Michael Spiegel, Xinyu Liu, ...
Online program monitoring is an effective technique for detecting bugs and security attacks in running applications. Extending these tools to monitor parallel programs is challeng...
Michelle L. Goodstein, Evangelos Vlachos, Shimin C...
Background: Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuation...
Howard Salis, Vassilios Sotiropoulos, Yiannis N. K...