Ardita Shkurti
Ardita Shkurti
UKRI STFC
Verified email at stfc.ac.uk
TitleCited byYear
Multiscale modeling of cellular actin filaments: From atomistic molecular to coarse‐grained dynamics
MA Deriu, A Shkurti, G Paciello, TC Bidone, U Morbiducci, E Ficarra, ...
Proteins: Structure, Function, and Bioinformatics 80 (6), 1598-1609, 2012
282012
Extasy: Scalable and flexible coupling of md simulations and advanced sampling techniques
V Balasubramanian, I Bethune, A Shkurti, E Breitmoser, E Hruska, ...
2016 IEEE 12th International Conference on e-Science (e-Science), 361-370, 2016
212016
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
A Shkurti, R Goni, P Andrio, E Breitmoser, I Bethune, M Orozco, ...
SoftwareX 5, 44-50, 2016
172016
Acceleration of coarse grain molecular dynamics on GPU architectures
A Shkurti, M Orsi, E Macii, E Ficarra, A Acquaviva
Journal of computational chemistry 34 (10), 803-818, 2013
82013
CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space
A Shkurti, ID Styliari, V Balasubramanian, I Bethune, C Pedebos, S Jha, ...
Journal of chemical theory and computation, 2019
72019
GPU acceleration of simulation tool for lipid-bilayers
A Shkurti, A Acquaviva, E Ficarra, E Macii, M Orsi, M Ruggiero
2010 IEEE International Conference on Bioinformatics and Biomedicine …, 2010
32010
Characterization of Coarse Grain Molecular Dynamic Simulation Performance on Graphic Processing Unit Architectures.
A Shkurti, A Acquaviva, E Ficarra, M Orsi, E Macii
BIOINFORMATICS, 339-342, 2012
22012
Utilizing machine learning for efficient parameterization of coarse grained molecular force fields
JL McDonagh, A Shkurti, DJ Bray, RL Anderson, EO Pyzer-Knapp
Journal of chemical information and modeling 59 (10), 4278-4288, 2019
12019
Bespoke parameterization of DPD force fields via Bayesian optimization
J McDonagh, A Shkurti, D Bray, R Anderson, M Johnston, W Swope, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Optimization of Molecular Dynamics Simulations from a High Performance Computing Viewpoint
A Shkurti, M Orsi, A Acquaviva, E Ficarra, E Macii, S Wheeler, W Jonathan
2013
Towards Low Cost Virtual Biological Laboratories: Molecular Modelling Simulation on Commodity Hardware
A Shkurti, A Acquaviva, E Ficarra, M Orsi, E Macii, JW Essex
2012
ExTASY: Accelerating molecular shapes discovery in biomolecular simulation
A Shkurti
Changing the Face of HPC, 8, 0
Fast and Accurate Simulation Framework Targeting Molecular Dynamics for Cells Substructures
A Shkurti
Politecnico di Torino, 0
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Articles 1–13