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Abstract <p>In this study, we consider a scoring function for evaluating the interaction energy of protein-protein complexes composed of two all-atom proteins. We present the results of a comparison of different approaches for the initial stage of interaction energy evaluation, which includes selecting all atom pairs located within a predefined cutoff. We analyze two approaches based on the use of CUDA and Tensor cores, taking into account the specifics of the task.</p>

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GPU-Accelerated Search for Interacting Atoms in a Scoring Function

  • 期刊论文

  • 发表日期：

    2026年7月20日

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  • S. V. Poluyan,
  • N. M. Ershov

摘要

Abstract

In this study, we consider a scoring function for evaluating the interaction energy of protein-protein complexes composed of two all-atom proteins. We present the results of a comparison of different approaches for the initial stage of interaction energy evaluation, which includes selecting all atom pairs located within a predefined cutoff. We analyze two approaches based on the use of CUDA and Tensor cores, taking into account the specifics of the task.