23 citations · 51 across the 5 of their papers we have counts for
5 papers
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Raimondas Galvelis, Stefan Doerr, Joao M. Damas +2
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecule…
Dimensionality reduction methods for molecular simulations
Stefan Doerr, Igor Ariz-Extreme, Matthew J. Harvey +1
Molecular simulations produce very high-dimensional data-sets with millions of data points. As analysis methods are often unable to cope with so many dimensions, it is common to us…
ACEMD: Accelerating bio-molecular dynamics in the microsecond time-scale
M. J. Harvey, G. Giupponi, G. De Fabritiis
The high arithmetic performance and intrinsic parallelism of recent graphical processing units (GPUs) can offer a technological edge for molecular dynamics simulations. ACEMD is a…
Coupled applications on distributed resources
P. V. Coveney, G. De Fabritiis, M. J. Harvey +2
Coupled models are set to become increasingly important in all aspects of science and engineering as tools with which to study complex systems in an integrated manner. Such coupled…
Detection and tracking of defects in the gyroid mesophase
Jens Harting, Matthew J. Harvey, Jonathan Chin +1
Certain systems, such as amphiphile solutions or diblock copolymer melts, may assemble into structures called ``mesophases'', with properties intermediate between those of a solid…