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Ardita Shkurti
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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
492019
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
472016
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
412012
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
282019
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
252016
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
92013
Extasy: Scalable and flexible coupling of md simulations and advanced sampling techniques; 2016
V Balasubramanian, I Bethune, A Shkurti, E Breitmoser, E Hruska, ...
Google Scholar There is no corresponding record for this reference, 361-370, 0
5
Living with pandemics in higher education: People, place and policy
M Thomas, T Gonondo, P Rautenbach, K Seeley, A Shkurti, A Thomas, ...
Living with Pandemics, 47-58, 2021
42021
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
ExTASY: a python-based extensible toolkit for advanced sampling and analysis in biomolecular simulation
A Shkurti, C Laughton, R Goni, I Bethune, E Breitmoser, S Jha, ...
EuroSciPy 2015, 2015
12015
Putting ExTASY in charge of an arduous computational challenge
A Shkurti, C Laughton, R Goni, I Bethune, E Breitmoser, S Jha, ...
Supercomputing 2014 (SC14), 2014
12014
Fast and Accurate Simulation Framework Targeting Molecular Dynamics for Cells Substructures
A Shkurti
Politecnico di Torino, 2023
2023
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, JW Essex
Titolo volume non avvalorato, 2013
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
Titolo volume non avvalorato, 2012
2012
ExTASY: Accelerating molecular shapes discovery in biomolecular simulation
A Shkurti
Changing the Face of HPC, 8, 0
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Articles 1–17