{"paper":{"title":"Structure and Thermodynamics of Molecular Hydration via Grid Inhomogeneous Solvation Theory","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph","physics.chem-ph"],"primary_cat":"q-bio.BM","authors_text":"Crystal Nguyen, Michael K. Gilson, Tom Young","submitted_at":"2011-08-24T16:15:04Z","abstract_excerpt":"Changes in hydration are central to the phenomenon of biomolecular recognition, but it has been difficult to properly frame and answer questions about their precise thermodynamic role. We address this problem by introducing Grid Inhomogeneous Solvation Theory (GIST), which discretizes the equations of Inhomogeneous Solvation Theory on a 3D grid in a volume of interest. Here, the solvent volume is divided into small grid boxes and localized thermodynamic entropies, energies and free energies are defined for each grid box. Thermodynamic solvation quantities are defined in such a manner that summ"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1108.4876","kind":"arxiv","version":1},"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"}