{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2025:DECPLZTV54KSSEASEGCZAUQIDI","short_pith_number":"pith:DECPLZTV","schema_version":"1.0","canonical_sha256":"1904f5e675ef1529101221859052081a32f6fb9ddc2408ebe3893c9b97489f33","source":{"kind":"arxiv","id":"2502.17233","version":2},"attestation_state":"computed","paper":{"title":"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["q-bio.BM"],"primary_cat":"physics.chem-ph","authors_text":"Antoine Gagelin, F\\'elix Aviat, Florent H\\'edin, Jean-Philip Piquemal, J\\'er\\^ome H\\'enin, Louis Lagard\\`ere, Narjes Ansari, Zhifeng Francis Jing","submitted_at":"2025-02-24T15:11:11Z","abstract_excerpt":"Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development. Despite recent progresses in molecular dynamics (MD) simulations, such as advanced polarizable force fields and enhanced-sampling techniques, estimating absolute binding free energies (ABFE) remains computationally challenging. To overcome these difficulties, we introduce a highly efficient, hybrid methodology that couples the Lambda-Adaptive Biasing Force (L"},"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":"2502.17233","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-02-24T15:11:11Z","cross_cats_sorted":["q-bio.BM"],"title_canon_sha256":"5a3c4d71a8ee0c55ed6f39b6c23bab36922d2fde7e7a67c58319aee289277141","abstract_canon_sha256":"01a94ef1b757e132415178207fe47c31a20eb68d7e6743c3d7c81d01ef90278d"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T10:59:27.435635Z","signature_b64":"kxUBcmPJDXXH0g1VXeQBUZB7QirEeRQ/+xAKePgFIW4XPSc7wy1qxDnxIa92MbuPQOD+ter7KdSC9lRDSJguBA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"1904f5e675ef1529101221859052081a32f6fb9ddc2408ebe3893c9b97489f33","last_reissued_at":"2026-07-05T10:59:27.435053Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T10:59:27.435053Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["q-bio.BM"],"primary_cat":"physics.chem-ph","authors_text":"Antoine Gagelin, F\\'elix Aviat, Florent H\\'edin, Jean-Philip Piquemal, J\\'er\\^ome H\\'enin, Louis Lagard\\`ere, Narjes Ansari, Zhifeng Francis Jing","submitted_at":"2025-02-24T15:11:11Z","abstract_excerpt":"Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development. Despite recent progresses in molecular dynamics (MD) simulations, such as advanced polarizable force fields and enhanced-sampling techniques, estimating absolute binding free energies (ABFE) remains computationally challenging. To overcome these difficulties, we introduce a highly efficient, hybrid methodology that couples the Lambda-Adaptive Biasing Force (L"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2502.17233","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2502.17233/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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":"2502.17233","created_at":"2026-07-05T10:59:27.435117+00:00"},{"alias_kind":"arxiv_version","alias_value":"2502.17233v2","created_at":"2026-07-05T10:59:27.435117+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2502.17233","created_at":"2026-07-05T10:59:27.435117+00:00"},{"alias_kind":"pith_short_12","alias_value":"DECPLZTV54KS","created_at":"2026-07-05T10:59:27.435117+00:00"},{"alias_kind":"pith_short_16","alias_value":"DECPLZTV54KSSEAS","created_at":"2026-07-05T10:59:27.435117+00:00"},{"alias_kind":"pith_short_8","alias_value":"DECPLZTV","created_at":"2026-07-05T10:59:27.435117+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/DECPLZTV54KSSEASEGCZAUQIDI","json":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI.json","graph_json":"https://pith.science/api/pith-number/DECPLZTV54KSSEASEGCZAUQIDI/graph.json","events_json":"https://pith.science/api/pith-number/DECPLZTV54KSSEASEGCZAUQIDI/events.json","paper":"https://pith.science/paper/DECPLZTV"},"agent_actions":{"view_html":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI","download_json":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI.json","view_paper":"https://pith.science/paper/DECPLZTV","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2502.17233&json=true","fetch_graph":"https://pith.science/api/pith-number/DECPLZTV54KSSEASEGCZAUQIDI/graph.json","fetch_events":"https://pith.science/api/pith-number/DECPLZTV54KSSEASEGCZAUQIDI/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI/action/timestamp_anchor","attest_storage":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI/action/storage_attestation","attest_author":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI/action/author_attestation","sign_citation":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI/action/citation_signature","submit_replication":"https://pith.science/pith/DECPLZTV54KSSEASEGCZAUQIDI/action/replication_record"}},"created_at":"2026-07-05T10:59:27.435117+00:00","updated_at":"2026-07-05T10:59:27.435117+00:00"}