most citedOpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation

3 citations · 3 across the 2 of their papers we have counts for

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physics.comp-ph2026

Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit

Yu Liu, Ailun Wang, Yu Xia +2

Absolute binding free energy (ABFE) calculations offer a theoretically rigorous approach for predicting protein--ligand binding affinities without the scaffold constraints of relat…

physics.comp-ph2024★ 3 cited

OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation

Zhi Wang, Wen Yan

We present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a call…