{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2014:2MX6GOMWT2KS7CK73GROZLHFIU","short_pith_number":"pith:2MX6GOMW","canonical_record":{"source":{"id":"1410.3395","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-10-13T17:12:01Z","cross_cats_sorted":[],"title_canon_sha256":"d769518f24dfcb5c616eb91d5c8ff0a60a0cc3ede70d105e20c9cf7d516952f5","abstract_canon_sha256":"14f71b59ded156ea3d411a2874d89ec23b030c5ec6213319df83d0f6131b7a64"},"schema_version":"1.0"},"canonical_sha256":"d32fe339969e952f895fd9a2ecace5450cfb8b0ab790bc2336a256ce546e70ed","source":{"kind":"arxiv","id":"1410.3395","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1410.3395","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"arxiv_version","alias_value":"1410.3395v2","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1410.3395","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"pith_short_12","alias_value":"2MX6GOMWT2KS","created_at":"2026-05-18T12:28:11Z"},{"alias_kind":"pith_short_16","alias_value":"2MX6GOMWT2KS7CK7","created_at":"2026-05-18T12:28:11Z"},{"alias_kind":"pith_short_8","alias_value":"2MX6GOMW","created_at":"2026-05-18T12:28:11Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2014:2MX6GOMWT2KS7CK73GROZLHFIU","target":"record","payload":{"canonical_record":{"source":{"id":"1410.3395","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-10-13T17:12:01Z","cross_cats_sorted":[],"title_canon_sha256":"d769518f24dfcb5c616eb91d5c8ff0a60a0cc3ede70d105e20c9cf7d516952f5","abstract_canon_sha256":"14f71b59ded156ea3d411a2874d89ec23b030c5ec6213319df83d0f6131b7a64"},"schema_version":"1.0"},"canonical_sha256":"d32fe339969e952f895fd9a2ecace5450cfb8b0ab790bc2336a256ce546e70ed","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:37:51.351857Z","signature_b64":"rJx4HgEzelhUuIgwi3z2cBhzxfdxZFc18zHQ3jZtDxL7/4TywG8PCpt5weeXbj8Dx0MrryzrYoTJ2ETHRDswBg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"d32fe339969e952f895fd9a2ecace5450cfb8b0ab790bc2336a256ce546e70ed","last_reissued_at":"2026-05-18T02:37:51.351380Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:37:51.351380Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1410.3395","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:37:51Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"cBPsnSVW27ByjtrWBpQ5G1EAl1U4VTFGKMsbv9r2CSkDXGRmV0ZziRSks+k3tR+XkCijGuiKJNacI3fByAabDg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-11T12:05:23.775014Z"},"content_sha256":"b8ad811e6851c4d403b5a81a3a682daf917ec53725ea4c2ee1769912751a945d","schema_version":"1.0","event_id":"sha256:b8ad811e6851c4d403b5a81a3a682daf917ec53725ea4c2ee1769912751a945d"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2014:2MX6GOMWT2KS7CK73GROZLHFIU","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Octa-coordination and the hydrated Ba2+(aq) ion","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Mangesh I. Chaudhari, Marielle Soniat, Susan B. Rempe","submitted_at":"2014-10-13T17:12:01Z","abstract_excerpt":"The hydration structure of Ba^{2+} ion is important for understanding blocking mechanisms in potassium ion channels. Here, we combine statistical mechanical theory, ab initio molecular dynamics simulations, and electronic structure methods to calculate the hydration free energy and local hydration structure of Ba^{2+}(aq). The predicted hydration free energy (-302.9$\\pm$0.7 kcal/mol) matches the experimental value (-302.56 kcal/mol) when the fully occupied and exclusive inner solvation shell is treated. In the local environment defined by the inner and first shell of hydrating waters, Ba^{2+} "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1410.3395","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":""},"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"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:37:51Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"KUSClC62Ew3b1aRvxiR7/Rn29XFk2wElUTWAzMx4nnOkImA9SHAME8NTQPyTJz1AP4caTw5wFGrkb/THMoYGDw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-11T12:05:23.775373Z"},"content_sha256":"5bcbb218313de83e67b578d66a519f52e03fa60eb58fc5b62b9f9d693c796b02","schema_version":"1.0","event_id":"sha256:5bcbb218313de83e67b578d66a519f52e03fa60eb58fc5b62b9f9d693c796b02"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/2MX6GOMWT2KS7CK73GROZLHFIU/bundle.json","state_url":"https://pith.science/pith/2MX6GOMWT2KS7CK73GROZLHFIU/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/2MX6GOMWT2KS7CK73GROZLHFIU/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-06-11T12:05:23Z","links":{"resolver":"https://pith.science/pith/2MX6GOMWT2KS7CK73GROZLHFIU","bundle":"https://pith.science/pith/2MX6GOMWT2KS7CK73GROZLHFIU/bundle.json","state":"https://pith.science/pith/2MX6GOMWT2KS7CK73GROZLHFIU/state.json","well_known_bundle":"https://pith.science/.well-known/pith/2MX6GOMWT2KS7CK73GROZLHFIU/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2014:2MX6GOMWT2KS7CK73GROZLHFIU","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":"14f71b59ded156ea3d411a2874d89ec23b030c5ec6213319df83d0f6131b7a64","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-10-13T17:12:01Z","title_canon_sha256":"d769518f24dfcb5c616eb91d5c8ff0a60a0cc3ede70d105e20c9cf7d516952f5"},"schema_version":"1.0","source":{"id":"1410.3395","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1410.3395","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"arxiv_version","alias_value":"1410.3395v2","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1410.3395","created_at":"2026-05-18T02:37:51Z"},{"alias_kind":"pith_short_12","alias_value":"2MX6GOMWT2KS","created_at":"2026-05-18T12:28:11Z"},{"alias_kind":"pith_short_16","alias_value":"2MX6GOMWT2KS7CK7","created_at":"2026-05-18T12:28:11Z"},{"alias_kind":"pith_short_8","alias_value":"2MX6GOMW","created_at":"2026-05-18T12:28:11Z"}],"graph_snapshots":[{"event_id":"sha256:5bcbb218313de83e67b578d66a519f52e03fa60eb58fc5b62b9f9d693c796b02","target":"graph","created_at":"2026-05-18T02:37:51Z","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 hydration structure of Ba^{2+} ion is important for understanding blocking mechanisms in potassium ion channels. Here, we combine statistical mechanical theory, ab initio molecular dynamics simulations, and electronic structure methods to calculate the hydration free energy and local hydration structure of Ba^{2+}(aq). The predicted hydration free energy (-302.9$\\pm$0.7 kcal/mol) matches the experimental value (-302.56 kcal/mol) when the fully occupied and exclusive inner solvation shell is treated. In the local environment defined by the inner and first shell of hydrating waters, Ba^{2+} ","authors_text":"Mangesh I. Chaudhari, Marielle Soniat, Susan B. Rempe","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-10-13T17:12:01Z","title":"Octa-coordination and the hydrated Ba2+(aq) ion"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1410.3395","kind":"arxiv","version":2},"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:b8ad811e6851c4d403b5a81a3a682daf917ec53725ea4c2ee1769912751a945d","target":"record","created_at":"2026-05-18T02:37:51Z","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":"14f71b59ded156ea3d411a2874d89ec23b030c5ec6213319df83d0f6131b7a64","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2014-10-13T17:12:01Z","title_canon_sha256":"d769518f24dfcb5c616eb91d5c8ff0a60a0cc3ede70d105e20c9cf7d516952f5"},"schema_version":"1.0","source":{"id":"1410.3395","kind":"arxiv","version":2}},"canonical_sha256":"d32fe339969e952f895fd9a2ecace5450cfb8b0ab790bc2336a256ce546e70ed","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"d32fe339969e952f895fd9a2ecace5450cfb8b0ab790bc2336a256ce546e70ed","first_computed_at":"2026-05-18T02:37:51.351380Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T02:37:51.351380Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"rJx4HgEzelhUuIgwi3z2cBhzxfdxZFc18zHQ3jZtDxL7/4TywG8PCpt5weeXbj8Dx0MrryzrYoTJ2ETHRDswBg==","signature_status":"signed_v1","signed_at":"2026-05-18T02:37:51.351857Z","signed_message":"canonical_sha256_bytes"},"source_id":"1410.3395","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:b8ad811e6851c4d403b5a81a3a682daf917ec53725ea4c2ee1769912751a945d","sha256:5bcbb218313de83e67b578d66a519f52e03fa60eb58fc5b62b9f9d693c796b02"],"state_sha256":"9c5dc44c6c20ffc0d5ada7f8d7a9bcac2d71c1d4ca33bafb564aecfddc686975"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"pM/5mJqqATs1OrByM1NnTNxg5S9T7j6ZOMHq8GERcvPkZfIWpcIw9bxU8H6n+Y+upIT0FuBRm359vnZ19NtNCA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-11T12:05:23.777370Z","bundle_sha256":"4fc2fbd88452110a519471ddb643410788ff03819e183479b988b54802baede4"}}