Abstract

Molecular dynamics simulations studying the classical time evolution of a molecular system at atomic resolution are widely recognized in the fields of chemistry, material sciences, molecular biology and drug design; these simulations are one of the most common simulations on supercomputers. Next-generation supercomputers will have dramatically higher performance than do current systems, generating more data that needs to be analyzed (ie, in terms of number and length of molecular dynamics trajectories). The coordination of data generation and analysis cannot rely on manual, centralized approaches as it does now. This interdisciplinary project integrates research from various areas across programs such as computer science, structural molecular biosciences, and high performance computing to transform the centralized nature of the molecular dynamics analysis into a distributed approach that is …

Date

2017

Authors

Ewa Deelman

Journal

NSF Award Number 1741040. Directorate for Computer and Information Science and Engineering

Volume

17

Issue

1741040

Pages

41040