{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2017:WJK322V2VP64BTOAYEFX6R53TL","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"c0d8d258fb0c7be6ba29af512be9973e8a41cd5a6c1d5bf0fb9ba3edcb0aa865","cross_cats_sorted":["cond-mat.soft","q-bio.BM"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-01-18T14:24:00Z","title_canon_sha256":"2a2cb32bc05d3b506de0d24c4f0a8979eee267de069c18a4af44efcc41aa2146"},"schema_version":"1.0","source":{"id":"1701.05073","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1701.05073","created_at":"2026-05-18T00:52:08Z"},{"alias_kind":"arxiv_version","alias_value":"1701.05073v1","created_at":"2026-05-18T00:52:08Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1701.05073","created_at":"2026-05-18T00:52:08Z"},{"alias_kind":"pith_short_12","alias_value":"WJK322V2VP64","created_at":"2026-05-18T12:31:53Z"},{"alias_kind":"pith_short_16","alias_value":"WJK322V2VP64BTOA","created_at":"2026-05-18T12:31:53Z"},{"alias_kind":"pith_short_8","alias_value":"WJK322V2","created_at":"2026-05-18T12:31:53Z"}],"graph_snapshots":[{"event_id":"sha256:a49360d1c590e90c0acc40a1e6e583bfd9a20a4bfce3ba95fd1c641ec1063ff9","target":"graph","created_at":"2026-05-18T00:52:08Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"paper":{"abstract_excerpt":"The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation corrections. The direct integration simulation has several characteristics beneficial to free-energy calculations. One is that the number of parameters that must be set for the simulation is small and can be determined objectively, making the outcome more deterministic, with respect to choice of input conditions, as compared to perturbation methods. Second,","authors_text":"Jeffrey S. Wiseman, Matthew Clark","cross_cats":["cond-mat.soft","q-bio.BM"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-01-18T14:24:00Z","title":"Free Energy Computation by Monte Carlo Integration"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1701.05073","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:61f5a039be7bb45b8ddc2719698cd1880573baddcc05e9935e507de7b7df7102","target":"record","created_at":"2026-05-18T00:52:08Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"c0d8d258fb0c7be6ba29af512be9973e8a41cd5a6c1d5bf0fb9ba3edcb0aa865","cross_cats_sorted":["cond-mat.soft","q-bio.BM"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-01-18T14:24:00Z","title_canon_sha256":"2a2cb32bc05d3b506de0d24c4f0a8979eee267de069c18a4af44efcc41aa2146"},"schema_version":"1.0","source":{"id":"1701.05073","kind":"arxiv","version":1}},"canonical_sha256":"b255bd6abaabfdc0cdc0c10b7f47bb9aee98a17ea9acddd6ea33d12d696c9845","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"b255bd6abaabfdc0cdc0c10b7f47bb9aee98a17ea9acddd6ea33d12d696c9845","first_computed_at":"2026-05-18T00:52:08.822923Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:52:08.822923Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"KV25+/hs42JgkYQIuBCIwO56ZztgFP5gqlVugBFod62zKI4O6ePxaTh7MjSdp3mbxtG2+fRnVTIvVDzWU8MoAQ==","signature_status":"signed_v1","signed_at":"2026-05-18T00:52:08.823492Z","signed_message":"canonical_sha256_bytes"},"source_id":"1701.05073","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:61f5a039be7bb45b8ddc2719698cd1880573baddcc05e9935e507de7b7df7102","sha256:a49360d1c590e90c0acc40a1e6e583bfd9a20a4bfce3ba95fd1c641ec1063ff9"],"state_sha256":"f899a6f9b06d3f502a180fc76daab88437c8ead2d618396027f1becf13c9e09a"}