Acceleration of the GROMACS Free-Energy Perturbation Calculations on GPUs
Free-energy perturbation (FEP) calculations have emerged as a promising tool for the accurate prediction of ligand binding affinities. However, their widespread adoption in drug discovery pipelines has been hindered by long computation times and complex workflow setups. Here, we introduce an optimiz...
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| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | |
| منشور في: |
2025
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| الموضوعات: | |
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