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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

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A. Nakano

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Open access Sep 2026

Hydrogen Bonding in Supercritical Water Using Quantum Molecular Dynamics

In supercritical water (SCW), defined as water above its critical point (Tc = 647K, Pc = 221 bar), the nature of hydrogen bonds remains a topic of great interest. While neutron scattering studies suggest a significant reduction in hydrogen bonding in SCW, quantum molecular dynamics (QMD) simulations indicate that hyd...

Nitish Baradwaj, A. Nakano, R. Kalia et al. · 0 citations
#protein folding Open access Sep 2026

Multiparadigm Benchmark of Molecular Docking: From Physics to Co-Folding and Hybrid Models

This work systematically benchmarked several molecular docking tools representing all-atom models, highlighting the complementarity of AI-based approaches and methods based on physical sampling in all-atom models, in terms of their applicability range, and argues for the benefits of tighter integration.

Ao Xu, J. Lam, A. Nakano et al. · 0 citations

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