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Eugen Hruška
Eugen Hruška
Other namesEugen Hruska
Charles University, Faculty of Pharmacy in Hradec Kralove
Verified email at faf.cuni.cz - Homepage
Title
Cited by
Cited by
Year
Quantitative comparison of adaptive sampling methods for protein dynamics
E Hruska, JR Abella, F Nüske, LE Kavraki, C Clementi
The Journal of chemical physics 149 (24), 244119, 2018
482018
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
26*2016
Extensible and scalable adaptive sampling on supercomputers
E Hruska, V Balasubramanian, H Lee, S Jha, C Clementi
Journal of Chemical Theory and Computation 16 (12), 7915-7925, 2020
172020
Bridging the experiment-calculation divide: Machine learning corrections to redox potential calculations in implicit and explicit solvent models
E Hruska, A Gale, F Liu
Journal of Chemical Theory and Computation 18 (2), 1096-1108, 2022
102022
AutoSolvate : A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules
E Hruska, A Gale, X Huang, F Liu
The Journal of Chemical Physics 156 (12), 1-31, 2022
92022
Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model
A Gale, E Hruska, F Liu
The Journal of Chemical Physics 154 (24), 244103, 2021
32021
∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States
X Chen, P Li, E Hruska, F Liu
2023
Machine learning: An overview
E Hruska, F Liu
Quantum Chemistry in the Age of Machine Learning, 135-151, 2023
2023
Ground truth explanation dataset for chemical property prediction on molecular graphs
E Hruska, L Zhao, F Liu
ChemRxiv, 2022
2022
Adaptive Sampling of Conformational Dynamics
E Hruska
Rice University, 2020
2020
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