Mateusz Zalewski, Björn Wallner, Sebastian Kmiecik
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引用次数: 0
Abstract
Designing peptide therapeutics requires precise peptide docking, which remains a challenge. We assessed the ESMFold language model, originally designed for protein structure prediction, for its effectiveness in protein-peptide docking. Various docking strategies, including polyglycine linkers and sampling-enhancing modifications, were explored. The number of acceptable-quality models among top-ranking results is comparable to traditional methods and generally lower than AlphaFold-Multimer or Alphafold 3, though ESMFold surpasses it in some cases. The combination of result quality and computational efficiency underscores ESMFold's potential value as a component in a consensus approach for high-throughput peptide design.
期刊介绍：
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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