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"scheme": "isni" } ], "name": "Heidelberg Institute for Theoretical Studies" }, { "id": "04rcqnp59", "identifiers": [ { "identifier": "04rcqnp59", "scheme": "ror" }, { "identifier": "grid.420674.3", "scheme": "grid" }, { "identifier": "0000 0001 0696 6322", "scheme": "isni" } ], "name": "Heidelberg University" }, { "id": "05x8b4491", "identifiers": [ { "identifier": "05x8b4491", "scheme": "ror" }, { "identifier": "grid.509524.f", "scheme": "grid" } ], "name": "DKFZ-ZMBH Alliance" } ], "person_or_org": { "family_name": "Wade", "given_name": "Rebecca C.", "name": "Wade, Rebecca C.", "type": "personal" }, "role": { "id": "supervisor", "title": { "de": "SupervisorIn", "en": "Supervisor" } } } ], "description": "

This dataset contains coordinate files and tcl scripts for running and analysing dynamics simulations (conventional and RAMD) of fully glycosylated spike:ACE2 without and with heparin chains bound. Additionally, scripts for executing and analysing Force Distribution Analysis (FDA) of the trajectories are provided.

\n

The associated study is described in:

\n

\"The accomplices: Heparan sulfates and N-glycans foster SARS-CoV-2 spike:ACE2 receptor binding and virus priming\", Giulia Paiardi, Matheus Ferraz, Marco Rusnati, Rebecca C. Wade. Submitted.

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