{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2015:PRCTKJXOCV527VGFPBF4NFURYJ","short_pith_number":"pith:PRCTKJXO","schema_version":"1.0","canonical_sha256":"7c453526ee157bafd4c5784bc69691c2613d25fc7327fff62ffa3c58a8234b6a","source":{"kind":"arxiv","id":"1501.01514","version":3},"attestation_state":"computed","paper":{"title":"Free energy calculation of a molecule by removing VDW and Coulomb interactions in a transformation and treating the molecule as non interacting systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Asaf Farhi, Bipin Singh","submitted_at":"2015-01-05T15:38:56Z","abstract_excerpt":"Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb potential terms of a group of atoms in a molecule by performing a transformation, the molecule can be treated as non interacting systems in the free energy calculation. This treatment is applicable both when the molecule is in vacuum and in liquid and enables a very simple calculation of the free energies associated with the potentials that depend on the relativ"},"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":"1501.01514","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2015-01-05T15:38:56Z","cross_cats_sorted":[],"title_canon_sha256":"14c2eb05ff8bf78b5436067a8ffd219afe8bdf846f864bab6d2932d1bc30daf6","abstract_canon_sha256":"c4f8b62353e6cf42102a7075d3645ec4e52f1df28c7daf15e3350770bb9dc8bc"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:36:54.595248Z","signature_b64":"IpKNGYRdER/DmWmags5L0ALFkqQ/od4AYDY1C79zIfsSD0mIHGMtNgDjbATtuZcYW4ULRoKKe/XqhRrunNOiCQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"7c453526ee157bafd4c5784bc69691c2613d25fc7327fff62ffa3c58a8234b6a","last_reissued_at":"2026-05-18T01:36:54.594594Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:36:54.594594Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Free energy calculation of a molecule by removing VDW and Coulomb interactions in a transformation and treating the molecule as non interacting systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Asaf Farhi, Bipin Singh","submitted_at":"2015-01-05T15:38:56Z","abstract_excerpt":"Free energy calculations in molecular simulations have a variety of applications including determining the strength of molecular processes such as solvation and binding. It has been recently shown that when removing the VDW and Coulomb potential terms of a group of atoms in a molecule by performing a transformation, the molecule can be treated as non interacting systems in the free energy calculation. This treatment is applicable both when the molecule is in vacuum and in liquid and enables a very simple calculation of the free energies associated with the potentials that depend on the relativ"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1501.01514","kind":"arxiv","version":3},"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":"1501.01514","created_at":"2026-05-18T01:36:54.594710+00:00"},{"alias_kind":"arxiv_version","alias_value":"1501.01514v3","created_at":"2026-05-18T01:36:54.594710+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1501.01514","created_at":"2026-05-18T01:36:54.594710+00:00"},{"alias_kind":"pith_short_12","alias_value":"PRCTKJXOCV52","created_at":"2026-05-18T12:29:37.295048+00:00"},{"alias_kind":"pith_short_16","alias_value":"PRCTKJXOCV527VGF","created_at":"2026-05-18T12:29:37.295048+00:00"},{"alias_kind":"pith_short_8","alias_value":"PRCTKJXO","created_at":"2026-05-18T12:29:37.295048+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/PRCTKJXOCV527VGFPBF4NFURYJ","json":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ.json","graph_json":"https://pith.science/api/pith-number/PRCTKJXOCV527VGFPBF4NFURYJ/graph.json","events_json":"https://pith.science/api/pith-number/PRCTKJXOCV527VGFPBF4NFURYJ/events.json","paper":"https://pith.science/paper/PRCTKJXO"},"agent_actions":{"view_html":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ","download_json":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ.json","view_paper":"https://pith.science/paper/PRCTKJXO","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1501.01514&json=true","fetch_graph":"https://pith.science/api/pith-number/PRCTKJXOCV527VGFPBF4NFURYJ/graph.json","fetch_events":"https://pith.science/api/pith-number/PRCTKJXOCV527VGFPBF4NFURYJ/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ/action/timestamp_anchor","attest_storage":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ/action/storage_attestation","attest_author":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ/action/author_attestation","sign_citation":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ/action/citation_signature","submit_replication":"https://pith.science/pith/PRCTKJXOCV527VGFPBF4NFURYJ/action/replication_record"}},"created_at":"2026-05-18T01:36:54.594710+00:00","updated_at":"2026-05-18T01:36:54.594710+00:00"}