Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations

Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations

Abstract We introduce a computational approach for the design of target-specific peptides. Our method integrates a Gated Recurrent Unit-based Variational Autoencoder with Rosetta FlexPepDock for peptide sequence generation and binding affinity assessment. Subsequently, molecular dynamics simulations...

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Bibliographic Details
Main Authors: Sijie Chen, Tong Lin, Ruchira Basu, Jeremy Ritchey, Shen Wang, Yichuan Luo, Xingcan Li, Dehua Pei, Levent Burak Kara, Xiaolin Cheng
Format: Article
Language:English
Published: Nature Portfolio 2024-02-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-024-45766-2

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