{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:5P4ZYNTKTRY62BE4LEI3TE4EDC","short_pith_number":"pith:5P4ZYNTK","schema_version":"1.0","canonical_sha256":"ebf99c366a9c71ed049c5911b9938418ab2aa8c2f6d820202dc556580eeeed41","source":{"kind":"arxiv","id":"1711.05613","version":1},"attestation_state":"computed","paper":{"title":"Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"Alejandro Giorgetti, Paolo Carloni, Raffaello Potestio, Thomas Tarenzi, Vania Calandrini","submitted_at":"2017-11-15T15:05:55Z","abstract_excerpt":"The recently proposed Hamiltonian Adaptive Resolution Scheme (H-AdResS) allows to perform molecular simulations in an open boundary framework. It allows to change on the fly the resolution of specific subset of molecules (usually the solvent), which are free to diffuse between the atomistic region and the coarse-grained reservoir. So far, the method has been successfully applied to pure liquids. Coupling the H-AdResS methodology to hybrid models of proteins, such as the Molecular Mechanics/Coarse-Grained (MM/CG) scheme, is a promising approach for rigorous calculations of ligand binding free e"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1711.05613","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-11-15T15:05:55Z","cross_cats_sorted":["physics.bio-ph"],"title_canon_sha256":"4c280482a92b2fb178f15bcd2dc9a76744233b670f535967f9b3a21d31f9d2ef","abstract_canon_sha256":"ed906c102f5e2bce16f5726bf7294ca0eb4b58618f16a124edfef1788b55495f"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:30:29.392301Z","signature_b64":"CDlkUB6urdALih8Xr1aBIQqmmoh8hWt2YRbPSYwWHzfDUhT1AYPivMZw3Y7ExjdOPVr/7d9SDhe/b0LYXUvmCQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"ebf99c366a9c71ed049c5911b9938418ab2aa8c2f6d820202dc556580eeeed41","last_reissued_at":"2026-05-18T00:30:29.391789Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:30:29.391789Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"Alejandro Giorgetti, Paolo Carloni, Raffaello Potestio, Thomas Tarenzi, Vania Calandrini","submitted_at":"2017-11-15T15:05:55Z","abstract_excerpt":"The recently proposed Hamiltonian Adaptive Resolution Scheme (H-AdResS) allows to perform molecular simulations in an open boundary framework. It allows to change on the fly the resolution of specific subset of molecules (usually the solvent), which are free to diffuse between the atomistic region and the coarse-grained reservoir. So far, the method has been successfully applied to pure liquids. Coupling the H-AdResS methodology to hybrid models of proteins, such as the Molecular Mechanics/Coarse-Grained (MM/CG) scheme, is a promising approach for rigorous calculations of ligand binding free e"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1711.05613","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"1711.05613","created_at":"2026-05-18T00:30:29.391872+00:00"},{"alias_kind":"arxiv_version","alias_value":"1711.05613v1","created_at":"2026-05-18T00:30:29.391872+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1711.05613","created_at":"2026-05-18T00:30:29.391872+00:00"},{"alias_kind":"pith_short_12","alias_value":"5P4ZYNTKTRY6","created_at":"2026-05-18T12:31:00.734936+00:00"},{"alias_kind":"pith_short_16","alias_value":"5P4ZYNTKTRY62BE4","created_at":"2026-05-18T12:31:00.734936+00:00"},{"alias_kind":"pith_short_8","alias_value":"5P4ZYNTK","created_at":"2026-05-18T12:31:00.734936+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC","json":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC.json","graph_json":"https://pith.science/api/pith-number/5P4ZYNTKTRY62BE4LEI3TE4EDC/graph.json","events_json":"https://pith.science/api/pith-number/5P4ZYNTKTRY62BE4LEI3TE4EDC/events.json","paper":"https://pith.science/paper/5P4ZYNTK"},"agent_actions":{"view_html":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC","download_json":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC.json","view_paper":"https://pith.science/paper/5P4ZYNTK","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1711.05613&json=true","fetch_graph":"https://pith.science/api/pith-number/5P4ZYNTKTRY62BE4LEI3TE4EDC/graph.json","fetch_events":"https://pith.science/api/pith-number/5P4ZYNTKTRY62BE4LEI3TE4EDC/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC/action/timestamp_anchor","attest_storage":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC/action/storage_attestation","attest_author":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC/action/author_attestation","sign_citation":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC/action/citation_signature","submit_replication":"https://pith.science/pith/5P4ZYNTKTRY62BE4LEI3TE4EDC/action/replication_record"}},"created_at":"2026-05-18T00:30:29.391872+00:00","updated_at":"2026-05-18T00:30:29.391872+00:00"}