{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/alchemical-response-parameters-from-an","title":"Alchemical Response Parameters from an Analytical Model of Molecular Binding","arxiv_id":"1707.00769","date":"2017-07-03","proceeding":null,"authors":["Emilio Gallicchio"],"abstract":"We present a parameterized analytical model of alchemical molecular binding.\nThe model describes accurately the free energy profiles of linear\nsingle-decoupling alchemical binding free energy calculations. The parameters\nof the model, which are physically motivated, are obtained by fitting model\npredictions to numerical simulations. The validity of the model has been\nassessed on a set of host-guest complexes. The model faithfully reproduces both\nthe binding free energy profiles and the probability densities of the\nperturbation energy as a function of the alchemical progress parameter\n$\\lambda$. The model offers a rationalization for the characteristic shape of\nthe free energy profiles. The parameters obtained from the model are\npotentially useful descriptors of the association equilibrium of molecular\ncomplexes.","url_abs":"http://arxiv.org/abs/1707.00769v2","url_pdf":"http://arxiv.org/pdf/1707.00769v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"alchemical-response-parameters-from-an","repo_url":"https://github.com/egallicc/femodel-tf-optimizer","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"tf","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}