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R. Han

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Jul 2026

Efficient Force Evaluation via Fragmentation: Toward Geometry Optimization of Protein-Ligand Systems with Quantum Mechanical Accuracy.

This work presents a hybrid fragmentation-based approach, FragQMMM, that enables efficient and accurate force evaluation for large molecular systems, and successfully reproduces the hydrogen-bond network and preserving the underlying structure-activity relationship.

R. Han, Zonghua Bo, Jiawei Yan · 0 citations