We present a novel method to measure saliency in molecular dynamics simulation data. This saliency measure is based on a multiscale center-surround mechanism, which is fast and ef...
Saliency-based analysis can be applied to time-varying 3D datasets purpose of summarization, abstraction, and motion analysis. As the sizes of time-varying datasets continue to gro...
Youngmin Kim, Robert Patro, Cheuk Yiu Ip, Dianne P...
— Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is...
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...
We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...