{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:QV5TXKE7V3K65H4ZCHQHIBNKZR","short_pith_number":"pith:QV5TXKE7","schema_version":"1.0","canonical_sha256":"857b3ba89faed5ee9f9911e07405aacc55fa9f01c390c691d23e6339b01eed44","source":{"kind":"arxiv","id":"1711.01705","version":1},"attestation_state":"computed","paper":{"title":"The Activation Entropy Change in Enzymatic Reaction Catalyzed by Isochorismate-Pyruvate Lyase of Pseudomonas Aeruginosa PchB","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph","physics.chem-ph"],"primary_cat":"q-bio.BM","authors_text":"Liangxu Xie, Mingjun Yang, Zhe-Ning Chen","submitted_at":"2017-11-06T03:11:19Z","abstract_excerpt":"The elucidation of entropic contribution to enzyme catalysis has been debated over decades. The recent experimentally measured activation enthalpy and entropy, for chorismate rearrangement reaction in PchB brings up a hotly debated issue whether the chorismate mutase catalyzed reaction is entropy-driven reaction. Extensive configurational sampling combined with quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) provides an approach to calculate entropic contribution in condensed phase reactions. Complete reaction pathway is exploited by QM/MM MD simulations at DFT and SCC-DFTB"},"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":"1711.01705","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"q-bio.BM","submitted_at":"2017-11-06T03:11:19Z","cross_cats_sorted":["physics.bio-ph","physics.chem-ph"],"title_canon_sha256":"9a2e7688639c687f6f3935853084fbbad118e6f3cb7224cf2348f689480fe61e","abstract_canon_sha256":"4a8bfaec4627f7de5e7c785454a54d97e0ef48dfb233aadd22cd3e80a6ccade7"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:31:17.076304Z","signature_b64":"5YzN1YfuqIDuqebhVuh6tkQ3ERLdlmwcpyDqIYo6nOC2jOmlbmMYZKh38BVSyBNg2TGjOUzQIVMixpmUwMjvAw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"857b3ba89faed5ee9f9911e07405aacc55fa9f01c390c691d23e6339b01eed44","last_reissued_at":"2026-05-18T00:31:17.075701Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:31:17.075701Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"The Activation Entropy Change in Enzymatic Reaction Catalyzed by Isochorismate-Pyruvate Lyase of Pseudomonas Aeruginosa PchB","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph","physics.chem-ph"],"primary_cat":"q-bio.BM","authors_text":"Liangxu Xie, Mingjun Yang, Zhe-Ning Chen","submitted_at":"2017-11-06T03:11:19Z","abstract_excerpt":"The elucidation of entropic contribution to enzyme catalysis has been debated over decades. The recent experimentally measured activation enthalpy and entropy, for chorismate rearrangement reaction in PchB brings up a hotly debated issue whether the chorismate mutase catalyzed reaction is entropy-driven reaction. Extensive configurational sampling combined with quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) provides an approach to calculate entropic contribution in condensed phase reactions. Complete reaction pathway is exploited by QM/MM MD simulations at DFT and SCC-DFTB"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1711.01705","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":"1711.01705","created_at":"2026-05-18T00:31:17.075828+00:00"},{"alias_kind":"arxiv_version","alias_value":"1711.01705v1","created_at":"2026-05-18T00:31:17.075828+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1711.01705","created_at":"2026-05-18T00:31:17.075828+00:00"},{"alias_kind":"pith_short_12","alias_value":"QV5TXKE7V3K6","created_at":"2026-05-18T12:31:39.905425+00:00"},{"alias_kind":"pith_short_16","alias_value":"QV5TXKE7V3K65H4Z","created_at":"2026-05-18T12:31:39.905425+00:00"},{"alias_kind":"pith_short_8","alias_value":"QV5TXKE7","created_at":"2026-05-18T12:31:39.905425+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/QV5TXKE7V3K65H4ZCHQHIBNKZR","json":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR.json","graph_json":"https://pith.science/api/pith-number/QV5TXKE7V3K65H4ZCHQHIBNKZR/graph.json","events_json":"https://pith.science/api/pith-number/QV5TXKE7V3K65H4ZCHQHIBNKZR/events.json","paper":"https://pith.science/paper/QV5TXKE7"},"agent_actions":{"view_html":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR","download_json":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR.json","view_paper":"https://pith.science/paper/QV5TXKE7","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1711.01705&json=true","fetch_graph":"https://pith.science/api/pith-number/QV5TXKE7V3K65H4ZCHQHIBNKZR/graph.json","fetch_events":"https://pith.science/api/pith-number/QV5TXKE7V3K65H4ZCHQHIBNKZR/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR/action/timestamp_anchor","attest_storage":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR/action/storage_attestation","attest_author":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR/action/author_attestation","sign_citation":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR/action/citation_signature","submit_replication":"https://pith.science/pith/QV5TXKE7V3K65H4ZCHQHIBNKZR/action/replication_record"}},"created_at":"2026-05-18T00:31:17.075828+00:00","updated_at":"2026-05-18T00:31:17.075828+00:00"}