4 citations · 5 across the 2 of their papers we have counts for
3 papers
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…
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…
Self-organised criticality in base-pair breathing in DNA with a defect
Ciprian-Ionut Duduiala, Jonathan A. D. Wattis, Charles A Laughton
We analyse base-pair breathing in a DNA sequence of 12 base-pairs with a defective base at its centre. We use both all-atom molecular dynamics (MD) simulations and a system of stoc…