Gaussian Process Regression for Mapping Free EnergyLandscape of Mg<sup>2+</sup>-Cl<sup>−</sup> Ion Pairing in Aqueous Solution: Molecular Insights and Computational Efficiency
Free energy landscapes are pivotal for understanding molecular interactions in solution, yet their reconstruction in complex systems remains computationally demanding. In this study, we integrated Gaussian process regression (GPR) with well-tempered metadynamics (WT-MTD) to efficiently map the free...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-06-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/12/2595 |
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