{"doi":"10.1039/d1cp05075c","title":"Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model","abstract":". While the binding is accompanied by a significant reduction in the ligand translational/rotational entropy, the change in the torsional entropy in these host-guest systems is slightly positive. Compared with BQH, QHIC underestimates the reduction of configurational entropy because of the non-Gaussian probability distributions in the ligand rotation and a small number of torsions. The study highlights the crucial role of configurational entropy in determining binding and demonstrates the potential of using the new end-point method to provide insights in more complex protein-ligand systems.","journal":"Physical Chemistry Chemical Physics","year":2022,"id":288726,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":7,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9547,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":432346,"name":"Emilio Gallicchio","orcid":"0000-0002-2606-4913","position":1,"is_corresponding":false},{"id":420826,"name":"Lieyang Chen","orcid":"0000-0002-1583-8039","position":2,"is_corresponding":false},{"id":420830,"name":"Tom Kurtzman","orcid":"0000-0003-0900-772X","position":3,"is_corresponding":false},{"id":494456,"name":"Nanjie Deng","orcid":"0000-0001-8805-3526","position":4,"is_corresponding":false},{"id":73314,"name":"Lauren Wickstrom","orcid":"0000-0003-4055-3235","position":0,"is_corresponding":true}],"reference_count":84,"raw_metadata":null,"created_at":"2026-07-19T00:30:14.968626Z","pmid":"35212338","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}