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Y. Fukunishi

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Jul 2026

Comparative Assessment of DNA Force Fields for Small-Molecule Ligand Binding via Multicanonical MD-Based Dynamic Docking Simulations.

Evaluating modern AMBER-based parametrizations across diverse structural motifs, including aptamers, duplexes, and quadruplex-duplex hybrids, provides critical insights for developing next-generation DNA force fields capable of accurately modeling non-native structures and enabling balanced sampling essential for predicting ligand binding in diverse biological contexts.

G. Bekker, Y. Fukunishi, Junichi Higo et al. · 0 citations