Author: Serena H. Chen; M. Todd Young; John Gounley; Christopher Stanley; Debsindhu Bhowmik
Title: Distinct Structural Flexibility within SARS-CoV-2 Spike Protein Reveals Potential Therapeutic Targets Document date: 2020_4_18
ID: klb8oe9q_5
Snippet: Here, to obtain deeper insights into S protein structure for biological understanding and therapeutic targeting, we employ a combined molecular dynamics (MD) simulation and artificial intelligence (AI) methodology on a series of coronavirus S proteins. Specifically, we investigate the S proteins from the current SARS-CoV-2, SARS-CoV-1, Middle East respiratory syndrome coronavirus (MERS-CoV), and human coronavirus HKU1 (HCoV-HKU1). From structural.....
Document: Here, to obtain deeper insights into S protein structure for biological understanding and therapeutic targeting, we employ a combined molecular dynamics (MD) simulation and artificial intelligence (AI) methodology on a series of coronavirus S proteins. Specifically, we investigate the S proteins from the current SARS-CoV-2, SARS-CoV-1, Middle East respiratory syndrome coronavirus (MERS-CoV), and human coronavirus HKU1 (HCoV-HKU1). From structural analysis of extensive MD simulations, we find substantial flexibility between the subunits of the S proteins. We find that reduced distance matrix representations, interpreted by unsupervised deep learning (DL), reveal important regions for S protein trimerization. These regions present potential targets for therapeutic development.
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