no code implementations • 13 Dec 2019 • Oliver Beckstein, Fiona Naughton
The thermodynamics of such cyclical non-equilibrium systems are well understood and recent work has focused on the molecular mechanism of secondary active transport.
1 code implementation • 28 Jun 2019 • Mahzad Khoshlessan, Ioannis Paraskevakos, Geoffrey C. Fox, Shantenu Jha, Oliver Beckstein
The performance of biomolecular molecular dynamics simulations has steadily increased on modern high performance computing resources but acceleration of the analysis of the output trajectories has lagged behind so that analyzing simulations is becoming a bottleneck.
Distributed, Parallel, and Cluster Computing Quantitative Methods D.1.3; J.2
1 code implementation • 23 Jan 2018 • Ioannis Paraskevakos, Andre Luckow, Mahzad Khoshlessan, George Chantzialexiou, Thomas E. Cheatham, Oliver Beckstein, Geoffrey C. Fox, Shantenu Jha
We also provide a quantitative performance analysis of the different algorithms across the three frameworks.
Distributed, Parallel, and Cluster Computing
1 code implementation • 25 Feb 2004 • Oliver Beckstein, Mark S. P. Sansom
By increasing the polarity of the pore wall (and thus reducing its hydrophobicity) the transition radius can be decreased until for hydrophilic pores liquid water is stable down to a radius comparable to a water molecule's radius.
Subcellular Processes Biological Physics