10875
Deciphering the Virus-Host Tango: Understanding network of interactions through evolution, structure, dynamics, and computational design
Linial Michal, HUJI, Faculty of Science, The Alexander Silberman Institute for Life Sciences
Schneidman Dina, HUJI, School of Computer Science and Engineering
Schneidman Dina, HUJI, School of Computer Science and Engineering
We compare the interaction between the human ACE2 receptor and the SARS-CoV-2 spike protein with that of other pathogenic coronaviruses using molecular dynamics simulations.
Molecular dynamics simulations reveal a temporal dimension of coronaviruses interactions with the host receptor. The main highlights are:
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Accelerated evolution in the ACE2 binding interface of human pathogenic coronaviruses
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Comparable binding affinities of SARS-CoV-2 and SARS-CoV are reached by exploiting very different binding strategy with respect to dynamic, contacts, and interface area
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The design of future therapeutics should consider dynamics in addition to static structural models.
Using our methodology, we will identify and classify protein-protein interactions, understand the sub-steps in viral infection mechanism, and suggest the most successful therapeutic strategies.
