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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Bibliographic Details
Main Author:	Yiqi Chen (4354519) (author)
Other Authors:	Jian Yang (12136) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Pharmacology Cancer Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified long computation times ligand binding affinities https :// github drug discovery pipelines metax c500 gpus core cpu implementation computationally efficient solution complex workflow setups around 48 h enabled fep calculations conducting fep calculations energy perturbation calculations energy perturbation energy calculations previous cpu gpus free around 1 energy community widespread adoption thereby paving source project promising tool nvidia a100 nearly 800 highly accurate gromacs free freely available efficient way computed results benchmark systems alchemical free advancements aim accurate prediction 400 h 0 kcal
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Acceleration of the GROMACS Free-Energy Perturbation Calculations on GPUs

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