4 citations · 4 across the 1 of their papers we have counts for
2 papers
stat.ME2019★ 4 cited
Principal nested shape space analysis of molecular dynamics data
Ian L. Dryden, Kwang-Rae Kim, Charles A. Laughton +1
Molecular dynamics simulations produce huge datasets of temporal sequences of molecules. It is of interest to summarize the shape evolution of the molecules in a succinct, low-dime…
cs.CE2016
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti +5
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajector…