{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2017:EDHGAA2GNOH7ETDZUCB5JZX5BF","short_pith_number":"pith:EDHGAA2G","canonical_record":{"source":{"id":"1706.02616","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2017-06-08T14:39:59Z","cross_cats_sorted":[],"title_canon_sha256":"b244226385d8bc16d9b3b08140c8d3a0501b63796fa5d11abc6ae4c6c06f0725","abstract_canon_sha256":"e27381b561b5d5fc13789e7d335c6f7757d3a4778da15b7b02460aff65c40726"},"schema_version":"1.0"},"canonical_sha256":"20ce6003466b8ff24c79a083d4e6fd094742fe3a588e7680749a9955b02f9d98","source":{"kind":"arxiv","id":"1706.02616","version":4},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1706.02616","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"arxiv_version","alias_value":"1706.02616v4","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1706.02616","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"pith_short_12","alias_value":"EDHGAA2GNOH7","created_at":"2026-05-18T12:31:12Z"},{"alias_kind":"pith_short_16","alias_value":"EDHGAA2GNOH7ETDZ","created_at":"2026-05-18T12:31:12Z"},{"alias_kind":"pith_short_8","alias_value":"EDHGAA2G","created_at":"2026-05-18T12:31:12Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2017:EDHGAA2GNOH7ETDZUCB5JZX5BF","target":"record","payload":{"canonical_record":{"source":{"id":"1706.02616","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2017-06-08T14:39:59Z","cross_cats_sorted":[],"title_canon_sha256":"b244226385d8bc16d9b3b08140c8d3a0501b63796fa5d11abc6ae4c6c06f0725","abstract_canon_sha256":"e27381b561b5d5fc13789e7d335c6f7757d3a4778da15b7b02460aff65c40726"},"schema_version":"1.0"},"canonical_sha256":"20ce6003466b8ff24c79a083d4e6fd094742fe3a588e7680749a9955b02f9d98","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:29:10.537636Z","signature_b64":"EkqDqvmMz7r5cYHaPChGDdyZ05IrwT625zBFMBGV54xKpUF3KDDecdPZIph2THm0rp+EfW7QCm+NMgNPskNZDg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"20ce6003466b8ff24c79a083d4e6fd094742fe3a588e7680749a9955b02f9d98","last_reissued_at":"2026-05-18T00:29:10.536988Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:29:10.536988Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1706.02616","source_version":4,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T00:29:10Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"GOPXLzcVISNvDwIfbwHzK498VTHNXoBXdBSC1CPIWeGjT5CVQp6nVJwosVK9QcgBw7U/7ka204M/RVvEOHSfBQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-23T07:42:08.520356Z"},"content_sha256":"c92a87aba4e07b839e746e53f3496239cd22489b0336118410f0670e42044aaf","schema_version":"1.0","event_id":"sha256:c92a87aba4e07b839e746e53f3496239cd22489b0336118410f0670e42044aaf"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2017:EDHGAA2GNOH7ETDZUCB5JZX5BF","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.soft","authors_text":"Kiran H. Kanekal, Kurt Kremer, Roberto Menichetti, Tristan Bereau","submitted_at":"2017-06-08T14:39:59Z","abstract_excerpt":"The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of the insertion thermodynamics via the potential of mean force, but require significant sampling at the atomistic level. Here, we introduce high-throughput coarse-grained molecular dynamics simulations to screen thermodynamic properties. This application of physics based models in a large-scale study of small molecules establishes linear relationships between p"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1706.02616","kind":"arxiv","version":4},"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":"2026-05-18T00:29:10Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"nWS2GmDeNXSV/o2JNeCaib9/IY1JUybbarBuAWtHAg0nEOwDmLYAMmjyfV3GAsyGQ0NswzrHbQXnvgHqxLQXBg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-23T07:42:08.520704Z"},"content_sha256":"82031117c3baf8d41073f0d61f171779001d9b008cdc13ab3490e7529ac7b5bf","schema_version":"1.0","event_id":"sha256:82031117c3baf8d41073f0d61f171779001d9b008cdc13ab3490e7529ac7b5bf"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/bundle.json","state_url":"https://pith.science/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/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":"2026-06-23T07:42:08Z","links":{"resolver":"https://pith.science/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF","bundle":"https://pith.science/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/bundle.json","state":"https://pith.science/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/state.json","well_known_bundle":"https://pith.science/.well-known/pith/EDHGAA2GNOH7ETDZUCB5JZX5BF/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2017:EDHGAA2GNOH7ETDZUCB5JZX5BF","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":"e27381b561b5d5fc13789e7d335c6f7757d3a4778da15b7b02460aff65c40726","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2017-06-08T14:39:59Z","title_canon_sha256":"b244226385d8bc16d9b3b08140c8d3a0501b63796fa5d11abc6ae4c6c06f0725"},"schema_version":"1.0","source":{"id":"1706.02616","kind":"arxiv","version":4}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1706.02616","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"arxiv_version","alias_value":"1706.02616v4","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1706.02616","created_at":"2026-05-18T00:29:10Z"},{"alias_kind":"pith_short_12","alias_value":"EDHGAA2GNOH7","created_at":"2026-05-18T12:31:12Z"},{"alias_kind":"pith_short_16","alias_value":"EDHGAA2GNOH7ETDZ","created_at":"2026-05-18T12:31:12Z"},{"alias_kind":"pith_short_8","alias_value":"EDHGAA2G","created_at":"2026-05-18T12:31:12Z"}],"graph_snapshots":[{"event_id":"sha256:82031117c3baf8d41073f0d61f171779001d9b008cdc13ab3490e7529ac7b5bf","target":"graph","created_at":"2026-05-18T00:29:10Z","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 partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of the insertion thermodynamics via the potential of mean force, but require significant sampling at the atomistic level. Here, we introduce high-throughput coarse-grained molecular dynamics simulations to screen thermodynamic properties. This application of physics based models in a large-scale study of small molecules establishes linear relationships between p","authors_text":"Kiran H. Kanekal, Kurt Kremer, Roberto Menichetti, Tristan Bereau","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2017-06-08T14:39:59Z","title":"In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1706.02616","kind":"arxiv","version":4},"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:c92a87aba4e07b839e746e53f3496239cd22489b0336118410f0670e42044aaf","target":"record","created_at":"2026-05-18T00:29:10Z","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":"e27381b561b5d5fc13789e7d335c6f7757d3a4778da15b7b02460aff65c40726","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2017-06-08T14:39:59Z","title_canon_sha256":"b244226385d8bc16d9b3b08140c8d3a0501b63796fa5d11abc6ae4c6c06f0725"},"schema_version":"1.0","source":{"id":"1706.02616","kind":"arxiv","version":4}},"canonical_sha256":"20ce6003466b8ff24c79a083d4e6fd094742fe3a588e7680749a9955b02f9d98","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"20ce6003466b8ff24c79a083d4e6fd094742fe3a588e7680749a9955b02f9d98","first_computed_at":"2026-05-18T00:29:10.536988Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:29:10.536988Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"EkqDqvmMz7r5cYHaPChGDdyZ05IrwT625zBFMBGV54xKpUF3KDDecdPZIph2THm0rp+EfW7QCm+NMgNPskNZDg==","signature_status":"signed_v1","signed_at":"2026-05-18T00:29:10.537636Z","signed_message":"canonical_sha256_bytes"},"source_id":"1706.02616","source_kind":"arxiv","source_version":4}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:c92a87aba4e07b839e746e53f3496239cd22489b0336118410f0670e42044aaf","sha256:82031117c3baf8d41073f0d61f171779001d9b008cdc13ab3490e7529ac7b5bf"],"state_sha256":"eb442175595ff444dd6e64787fd569ccb82beeeca4e013241cb57be48fecffd7"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"LvbWH3M0LgLdh+e2Ip5QjJcAD2s+rSVmJeiwRutB/l9UIXI1mjEdc9p6M7nJu4U/BJ/bsXExDs3jZ694WQxmBQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-23T07:42:08.522629Z","bundle_sha256":"716b405e75950c2c0e01eb270577e7d0ec8231b24725e9347eecd82f12556796"}}