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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
Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
Xiaojie Wu, Qiming Sun, Zhichen Pu +11
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemis…