{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:COSEGEZ2DHD4GQUXBP6X73RYK3","short_pith_number":"pith:COSEGEZ2","schema_version":"1.0","canonical_sha256":"13a443133a19c7c342970bfd7fee3856fa8c857d40ab43126e85febd20b0d1a9","source":{"kind":"arxiv","id":"1708.04734","version":1},"attestation_state":"computed","paper":{"title":"Proton network flexibility enables robustness and large electric fields in the ketosteroid isomerase active site","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech","physics.chem-ph"],"primary_cat":"physics.bio-ph","authors_text":"Lu Wang, Stephen D. Fried, Thomas E. Markland","submitted_at":"2017-08-16T01:11:11Z","abstract_excerpt":"Hydrogen bond networks play vital roles in biological functions ranging from protein folding to enzyme catalysis. Here we combine electronic structure calculations and ab initio path integral molecular dynamics simulations, which incorporate both nuclear and electronic quantum effects, to show why the network of short hydrogen bonds in the active site of ketosteroid isomerase is remarkably robust to mutations along the network and how this gives rise to large local electric fields. We demonstrate that these properties arise from the network's ability to respond to a perturbation by shifting pr"},"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":"1708.04734","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.bio-ph","submitted_at":"2017-08-16T01:11:11Z","cross_cats_sorted":["cond-mat.stat-mech","physics.chem-ph"],"title_canon_sha256":"353f5486224284ed6852aa92597d9292fd48a29390483bbe270336af867c4cd5","abstract_canon_sha256":"969f32a3e7657f7b74f22d23a372b5719211a21ee0d913636edf30641bc5f9c1"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:37:58.065391Z","signature_b64":"Bclsg9rWxrgdM43I04wLbNA2ou2IT4ZBzGc9rKHbtLabWSz60XvEvRwrAqMkTTvauG1tpMooXoOn53Yb+VBACw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"13a443133a19c7c342970bfd7fee3856fa8c857d40ab43126e85febd20b0d1a9","last_reissued_at":"2026-05-18T00:37:58.064656Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:37:58.064656Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Proton network flexibility enables robustness and large electric fields in the ketosteroid isomerase active site","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech","physics.chem-ph"],"primary_cat":"physics.bio-ph","authors_text":"Lu Wang, Stephen D. Fried, Thomas E. Markland","submitted_at":"2017-08-16T01:11:11Z","abstract_excerpt":"Hydrogen bond networks play vital roles in biological functions ranging from protein folding to enzyme catalysis. Here we combine electronic structure calculations and ab initio path integral molecular dynamics simulations, which incorporate both nuclear and electronic quantum effects, to show why the network of short hydrogen bonds in the active site of ketosteroid isomerase is remarkably robust to mutations along the network and how this gives rise to large local electric fields. We demonstrate that these properties arise from the network's ability to respond to a perturbation by shifting pr"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1708.04734","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":"1708.04734","created_at":"2026-05-18T00:37:58.064778+00:00"},{"alias_kind":"arxiv_version","alias_value":"1708.04734v1","created_at":"2026-05-18T00:37:58.064778+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1708.04734","created_at":"2026-05-18T00:37:58.064778+00:00"},{"alias_kind":"pith_short_12","alias_value":"COSEGEZ2DHD4","created_at":"2026-05-18T12:31:10.602751+00:00"},{"alias_kind":"pith_short_16","alias_value":"COSEGEZ2DHD4GQUX","created_at":"2026-05-18T12:31:10.602751+00:00"},{"alias_kind":"pith_short_8","alias_value":"COSEGEZ2","created_at":"2026-05-18T12:31:10.602751+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/COSEGEZ2DHD4GQUXBP6X73RYK3","json":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3.json","graph_json":"https://pith.science/api/pith-number/COSEGEZ2DHD4GQUXBP6X73RYK3/graph.json","events_json":"https://pith.science/api/pith-number/COSEGEZ2DHD4GQUXBP6X73RYK3/events.json","paper":"https://pith.science/paper/COSEGEZ2"},"agent_actions":{"view_html":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3","download_json":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3.json","view_paper":"https://pith.science/paper/COSEGEZ2","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1708.04734&json=true","fetch_graph":"https://pith.science/api/pith-number/COSEGEZ2DHD4GQUXBP6X73RYK3/graph.json","fetch_events":"https://pith.science/api/pith-number/COSEGEZ2DHD4GQUXBP6X73RYK3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3/action/storage_attestation","attest_author":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3/action/author_attestation","sign_citation":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3/action/citation_signature","submit_replication":"https://pith.science/pith/COSEGEZ2DHD4GQUXBP6X73RYK3/action/replication_record"}},"created_at":"2026-05-18T00:37:58.064778+00:00","updated_at":"2026-05-18T00:37:58.064778+00:00"}