About
Contact & Profiles
A5092635428
Research Areas
- Ocean Acidification Effects and Responses
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Protein Structure and Dynamics
University of Chemistry and Technology, Prague
2023-2024
The potential of molecular simulations is limited by their computational costs. There often a need to accelerate using some the enhanced sampling methods. Metadynamics applies history-dependent bias that disfavors previously visited states. To apply metadynamics, it necessary select few properties system─collective variables (CVs) can be used define potential. Over past years, there have been emerging opportunities for machine learning and, in particular, artificial neural networks within...
10.1021/acs.jpcb.3c05669
article
EN
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The Journal of Physical Chemistry B
2024-01-18
10.5281/zenodo.8246334
article
EN
Zenodo (CERN European Organization for Nuclear Research)
2023-08-14
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